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7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine ID: AN-27135
CAS:859825-79-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nc(nc2CN(CCc12)Cc1ccccc1)N	20819950
FORMULA: C14H15ClN4
MASS: 274.7487
EXACT MASS: 274.0985242
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    3.6691     0.0000 
   N   3    3.0000     2.7087     0.0000 
   N   4    1.7320     3.6766     1.7320     0.0000 
   N   5    3.4641     4.4241     1.7321     1.7321     0.0000 
   C   6    3.0489     1.0416     3.0693     3.5321     4.6536     0.0000 
   C   7    3.5081     1.0416     1.7603     3.0416     3.4923     1.8001 
   C   8    2.0073     1.8001     2.6903     2.6799     4.0416     1.0416 
   C   9    1.7320     2.0693     1.7320     1.7320     3.0000     1.8001 
   C  10    2.6457     1.8001     1.0000     2.0000     2.6458     2.0693 
   C  11    4.6484     1.0000     3.5302     4.6528     5.2623     1.7702 
   C  12    5.0726     1.7321     4.4234     5.3634     6.1484     2.0246 
   C  13    1.0000     3.0693     2.0000     1.0000     2.6458     2.7087 
   C  14    6.0726     2.6458     5.2623     6.3165     6.9944     3.0245 
   C  15    4.6594     2.0000     4.6417     5.2680     6.3083     1.7366 
   C  16    2.6457     3.5321     1.0000     1.0000     1.0001     3.6766 
   C  17    6.6333     3.4641     6.1478     7.0721     7.8760     3.6212 
   C  18    5.3698     3.0001     5.6258     6.1538     7.2736     2.6422 
   C  19    6.3230     3.6056     6.3067     7.0001     8.0015     3.4684 
   H  20    3.6402     1.1173     3.5692     4.1438     5.2049     0.6200 
   H  21    3.0113     1.6387     3.5630     3.7896     5.0651     0.6200 
   H  22    3.7574     1.6386     1.4462     2.9920     3.1284     2.4123 
   H  23    4.1212     1.1173     2.2140     3.6295     3.9195     2.0980 
   H  24    2.2078     2.0980     3.3101     3.1852     4.6279     1.1173 
   H  25    1.4432     2.4123     2.8477     2.4379     3.9755     1.6386 
   H  26    4.6935     1.0813     3.1691     4.4673     4.8873     2.0710 
   H  27    5.2606     1.5968     3.9586     5.1936     5.6810     2.3824 
   H  28    6.4026     2.8293     5.2999     6.4924     7.0221     3.3828 
   H  29    4.0527     1.7733     4.2582     4.7408     5.8759     1.2288 
   H  30    7.2480     4.0130     6.6676     7.6512     8.3993     4.2269 
   H  31    5.2882     3.3532     5.8736     6.2341     7.4675     2.8167 
   H  32    6.7838     4.2101     6.9039     7.5431     8.5894     4.0141 
   H  33    3.5192     4.9379     2.2901     1.8397     0.6200     5.0814 
   H  34    4.0131     4.5334     1.8397     2.2901     0.6200     4.8915 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0694     0.0000 
   C   9    1.7761     1.0417     0.0000 
   C  10    1.0417     1.7761     1.0000     0.0000 
   C  11    1.7701     2.7152     3.0693     2.7152     0.0000 
   C  12    2.6864     3.0659     3.6785     3.5322     1.0001     0.0000 
   C  13    2.6903     1.7603     1.0000     1.7320     4.0693     4.6558 
   C  14    3.5022     4.0659     4.6551     4.4281     1.7321     1.0000 
   C  15    3.0416     2.7011     3.5360     3.6672     1.7321     1.0000 
   C  16    2.6799     3.0416     2.0000     1.7320     4.4272     5.2642 
   C  17    4.3987     4.6432     5.3647     5.2642     2.6458     1.7320 
   C  18    4.0417     3.5105     4.4288     4.6425     2.6459     1.7321 
   C  19    4.6242     4.4108     5.2681     5.3558     3.0001     2.0000 
   H  20    2.0980     1.6387     2.4124     2.5786     1.4610     1.4645 
   H  21    2.4124     1.1173     2.0981     2.5712     2.2272     2.2323 
   H  22    0.6199     2.5711     2.0633     1.1173     2.2271     3.1957 
   H  23    0.6200     2.5786     2.3902     1.6387     1.4609     2.4516 
   H  24    2.5786     0.6200     1.6387     2.3902     2.8872     3.0339 
   H  25    2.5711     0.6199     1.1173     2.0633     3.3351     3.6588 
   H  26    1.4459     2.8790     3.0191     2.4739     0.6200     1.5968 
   H  27    2.2163     3.3351     3.6566     3.2202     0.6199     1.0812 
   H  28    3.5536     4.4114     4.8920     4.5420     1.8397     1.4157 
   H  29    2.7832     2.1210     3.0137     3.2636     1.8398     1.4158 
   H  30    4.9094     5.2540     5.9540     5.8101     3.1407     2.2900 
   H  31    4.3840     3.5557     4.5388     4.8764     3.1407     2.2900 
   H  32    5.2344     4.9190     5.8126     5.9442     3.6201     2.6200 
   H  33    4.0437     4.3826     3.3533     3.1408     5.8087     6.6691 
   H  34    3.5408     4.3866     3.3533     2.8292     5.2958     6.2268 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.6405     0.0000 
   C  15    4.4334     1.7321     0.0000 
   C  16    1.7320     6.1511     5.3569     0.0000 
   C  17    6.3192     0.9999     2.0000     6.9962     0.0000 
   C  18    5.2700     2.0000     1.0001     6.3093     1.7321     0.0000 
   C  19    6.1572     1.7320     1.7321     7.0663     1.0000     1.0000 
   H  20    3.3288     2.4558     1.1265     4.2427     3.0069     2.0687 
   H  21    2.8770     3.2028     1.6524     4.0707     3.6442     2.3986 
   H  22    2.8477     3.9354     3.6317     2.4379     4.8723     4.6306 
   H  23    3.3101     3.1459     3.0000     3.1852     4.0954     3.9845 
   H  24    2.2140     4.0172     2.4777     3.6295     4.4729     3.1635 
   H  25    1.4462     4.6573     3.2165     2.9920     5.1917     3.9509 
   H  26    4.0042     2.1829     2.3451     4.1184     3.1512     3.2658 
   H  27    4.6554     1.4156     2.0295     4.8961     2.4059     2.8114 
   H  28    5.8900     0.6200     2.2901     6.2330     1.4157     2.6200 
   H  29    3.8722     2.2901     0.6200     4.9035     2.6200     1.4158 
   H  30    6.9167     1.4157     2.6200     7.5398     0.6199     2.2900 
   H  31    5.3050     2.6199     1.4157     6.4840     2.2901     0.6199 
   H  32    6.6759     2.2901     2.2901     7.6450     1.4158     1.4157 
   H  33    2.8292     7.5389     6.7714     1.4158     8.4005     7.7193 
   H  34    3.1408     7.0191     6.4811     1.4158     7.9368     7.4654 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    2.8576     0.0000 
   H  21    3.3209     0.7983     0.0000 
   H  22    5.1688     2.7157     3.0192     0.0000 
   H  23    4.4454     2.2317     2.7158     0.7983     0.0000 
   H  24    4.1160     1.5715     0.8295     3.1219     3.0274     0.0000 
   H  25    4.8902     2.2090     1.5714     3.0088     3.1219     0.7983 
   H  26    3.5889     1.9179     2.6145     1.7744     0.9763     3.1656 
   H  27    2.9561     2.0226     2.8094     2.5714     1.7732     3.4972 
   H  28    2.2900     2.8632     3.6440     3.9071     3.1092     4.4342 
   H  29    2.2901     0.6958     1.0414     3.3976     2.8662     1.8613 
   H  30    1.4157     3.6159     4.2632     5.3510     4.5613     5.0921 
   H  31    1.4158     2.3153     2.4456     4.9911     4.3992     3.1195 
   H  32    0.6200     3.4141     3.8114     5.7842     5.0645     4.5787 
   H  33    8.4821     5.6549     5.4481     3.7148     4.4987     4.9412 
   H  34    8.1379     5.4065     5.3525     3.0897     3.8872     4.9919 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.4872     0.0000 
   H  27    3.9550     0.7970     0.0000 
   H  28    5.0199     2.1355     1.3414     0.0000 
   H  29    2.6119     2.3981     2.2860     2.8059     0.0000 
   H  30    5.8074     3.5955     2.8161     1.6199     3.2399     0.0000 
   H  31    3.9177     3.7573     3.3699     3.2399     1.6199     2.8059 
   H  32    5.3667     4.2080     3.5650     2.8059     2.8059     1.6200 
   H  33    4.2369     5.4589     6.2486     7.5899     6.3099     8.9362 
   H  34    4.3926     4.8634     5.6602     6.9920     6.0929     8.4335 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 
   H  33    7.8781     9.0601     0.0000 
   H  34    7.7044     8.7385     1.0739     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0615532331
   N   2   -0.2921947855
   N   3   -0.2180020066
   N   4   -0.2027514707
   N   5   -0.3274322628
   C   6    0.0037338314
   C   7    0.0420247606
   C   8   -0.0102293959
   C   9    0.0133177612
   C  10    0.0649137544
   C  11    0.0244316804
   C  12   -0.0333506521
   C  13    0.1377676168
   C  14   -0.0573430317
   C  15   -0.0573430317
   C  16    0.2141565032
   C  17   -0.0614605273
   C  18   -0.0614605273
   C  19   -0.0617406695
   H  20    0.0429903724
   H  21    0.0429903724
   H  22    0.0491168169
   H  23    0.0491168169
   H  24    0.0327052466
   H  25    0.0327052466
   H  26    0.0475747206
   H  27    0.0475747206
   H  28    0.0620699705
   H  29    0.0620699705
   H  30    0.0617669589
   H  31    0.0617669589
   H  32    0.0617583596
   H  33    0.1451545775
   H  34    0.1451545775


BOND ANGLES
   6    2    7   C3   N3   C3    119.563
   6    2   11   C3   N3   C3    120.224
   7    2   11   C3   N3   C3    120.213
  10    3   16  Car  Nar  Car    119.999
  13    4   16  Car  Nar  Car    120.001
  16    5   33  Car  Npl   HC    120.000
  16    5   34  Car  Npl   HC    119.998
  33    5   34   HC  Npl   HC    120.002
   2    6    8   N3   C3   C3    119.563
   2    6   20   N3   C3   HC     80.147
   2    6   21   N3   C3   HC    160.291
   8    6   20   C3   C3   HC    160.290
   8    6   21   C3   C3   HC     80.146
  20    6   21   HC   C3   HC     80.144
   2    7   10   N3   C3  Car    119.554
   2    7   22   N3   C3   HC    160.304
   2    7   23   N3   C3   HC     80.152
  10    7   22  Car   C3   HC     80.142
  10    7   23  Car   C3   HC    160.294
  22    7   23   HC   C3   HC     80.152
   6    8    9   C3   C3  Car    119.554
   6    8   24   C3   C3   HC     80.152
   6    8   25   C3   C3   HC    160.304
   9    8   24  Car   C3   HC    160.294
   9    8   25  Car   C3   HC     80.142
  24    8   25   HC   C3   HC     80.152
   8    9   10   C3  Car  Car    120.884
   8    9   13   C3  Car  Car    119.116
  10    9   13  Car  Car  Car    120.001
   3   10    7  Nar  Car   C3    119.116
   3   10    9  Nar  Car  Car    120.001
   7   10    9   C3  Car  Car    120.884
   2   11   12   N3   C3  Car    119.996
   2   11   26   N3   C3   HC     80.006
   2   11   27   N3   C3   HC    160.008
  12   11   26  Car   C3   HC    159.997
  12   11   27  Car   C3   HC     79.995
  26   11   27   HC   C3   HC     80.002
  11   12   14   C3  Car  Car    120.001
  11   12   15   C3  Car  Car    119.997
  14   12   15  Car  Car  Car    120.001
   1   13    4   Cl  Car  Nar    120.001
   1   13    9   Cl  Car  Car    120.001
   4   13    9  Nar  Car  Car    119.999
  12   14   17  Car  Car  Car    120.004
  12   14   28  Car  Car   HC    119.997
  17   14   28  Car  Car   HC    119.999
  12   15   18  Car  Car  Car    119.997
  12   15   29  Car  Car   HC    120.007
  18   15   29  Car  Car   HC    119.995
   3   16    4  Nar  Car  Nar    120.001
   3   16    5  Nar  Car  Npl    120.001
   4   16    5  Nar  Car  Npl    119.998
  14   17   19  Car  Car  Car    120.001
  14   17   30  Car  Car   HC    120.005
  19   17   30  Car  Car   HC    119.994
  15   18   19  Car  Car  Car    119.996
  15   18   31  Car  Car   HC    119.992
  19   18   31  Car  Car   HC    120.011
  17   19   18  Car  Car  Car    120.000
  17   19   32  Car  Car   HC    120.010
  18   19   32  Car  Car   HC    119.990


TORSION ANGLES
   7    2    6    8      0.026
   7    2    6   20    179.974
   7    2    6   21    179.974
  11    2    6    8    179.974
  11    2    6   20      0.026
  11    2    6   21      0.026
   6    2    7   10      0.026
   6    2    7   22    179.974
   6    2    7   23    179.974
  11    2    7   10    179.974
  11    2    7   22      0.026
  11    2    7   23      0.026
   6    2   11   12      0.026
   6    2   11   26    179.974
   6    2   11   27    179.974
   7    2   11   12    179.974
   7    2   11   26      0.026
   7    2   11   27      0.026
  16    3   10    7    179.974
  16    3   10    9      0.026
  10    3   16    4      0.026
  10    3   16    5    179.974
  16    4   13    1    179.974
  16    4   13    9      0.026
  13    4   16    3      0.026
  13    4   16    5    179.974
  33    5   16    3    179.974
  33    5   16    4      0.026
  34    5   16    3      0.026
  34    5   16    4    179.974
   2    6    8    9      0.026
   2    6    8   24    179.974
   2    6    8   25    179.974
  20    6    8    9    179.974
  20    6    8   24      0.026
  20    6    8   25      0.026
  21    6    8    9    179.974
  21    6    8   24      0.026
  21    6    8   25      0.026
   2    7   10    3    179.974
   2    7   10    9      0.026
  22    7   10    3      0.026
  22    7   10    9    179.974
  23    7   10    3      0.026
  23    7   10    9    179.974
   6    8    9   10      0.026
   6    8    9   13    179.974
  24    8    9   10    179.974
  24    8    9   13      0.026
  25    8    9   10    179.974
  25    8    9   13      0.026
   8    9   10    3    179.974
   8    9   10    7      0.026
  13    9   10    3      0.026
  13    9   10    7    179.974
   8    9   13    1      0.026
   8    9   13    4    179.974
  10    9   13    1    179.974
  10    9   13    4      0.026
   2   11   12   14    179.974
   2   11   12   15      0.026
  26   11   12   14      0.026
  26   11   12   15    179.974
  27   11   12   14      0.026
  27   11   12   15    179.974
  11   12   14   17    179.974
  11   12   14   28      0.026
  15   12   14   17      0.026
  15   12   14   28    179.974
  11   12   15   18    179.974
  11   12   15   29      0.026
  14   12   15   18      0.026
  14   12   15   29    179.974
  12   14   17   19      0.026
  12   14   17   30    179.974
  28   14   17   19    179.974
  28   14   17   30      0.026
  12   15   18   19      0.026
  12   15   18   31    179.974
  29   15   18   19    179.974
  29   15   18   31      0.026
  14   17   19   18      0.026
  14   17   19   32    179.974
  30   17   19   18    179.974
  30   17   19   32      0.026
  15   18   19   17      0.026
  15   18   19   32    179.974
  31   18   19   17    179.974
  31   18   19   32      0.026