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6-benzyl-2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
6-benzyl-2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine ID: AN-27370
CAS:778574-06-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nc(Cl)nc2CCN(Cc12)Cc1ccccc1	37819015
FORMULA: C14H13Cl2N3
MASS: 294.1791
EXACT MASS: 293.0486528
INTERATOMIC DISTANCES

             Cl   1     Cl   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.5398     0.0000 
   N   3    3.0315     4.6528     0.0000 
   N   4    3.0692     1.7701     3.0415     0.0000 
   N   5    1.7702     1.7701     3.5322     1.8001     0.0000 
   C   6    3.6413     4.4272     1.0000     2.6799     3.6767     0.0000 
   C   7    2.0316     4.0692     1.0000     2.6902     2.7088     1.7320 
   C   8    3.5022     3.5302     1.7320     1.7603     3.0694     1.0000 
   C   9    1.7702     3.0692     1.7321     1.7760     1.8001     2.0000 
   C  10    3.6309     5.6380     1.0000     4.0415     4.4241     1.7320 
   C  11    2.6838     2.7151     2.0000     1.0416     2.0693     1.7321 
   C  12    4.6095     6.3149     1.7321     4.6204     5.2642     2.0000 
   C  13    1.0000     2.7151     2.6799     2.0693     1.0417     3.0416 
   C  14    5.3142     7.2812     2.6458     5.6063     6.1489     3.0000 
   C  15    5.0315     6.1506     2.0000     4.3908     5.3623     1.7321 
   C  16    2.7152     0.9999     3.6767     1.0416     1.0416     3.5322 
   C  17    6.2692     8.0066     3.4641     6.2805     6.9962     3.6055 
   C  18    6.0315     6.9942     3.0000     5.2242     6.3160     2.6458 
   C  19    6.5858     7.8777     3.6055     6.1135     7.0703     3.4641 
   H  20    4.2079     4.6086     1.5967     2.8385     4.0731     0.6200 
   H  21    4.0361     5.0464     1.0812     3.2997     4.2421     0.6200 
   H  22    2.2186     4.6561     1.0813     3.3102     3.2097     2.0296 
   H  23    1.4612     4.0065     1.5968     2.8551     2.4601     2.3452 
   H  24    3.7601     3.1638     2.3451     1.4308     3.0207     1.5968 
   H  25    4.1141     3.9544     2.0295     2.2029     3.6571     1.0812 
   H  26    3.9191     6.1877     1.5967     4.6297     4.8906     2.3451 
   H  27    3.1323     5.4681     1.0813     3.9834     4.1118     2.0296 
   H  28    5.2290     7.4773     2.8292     5.8599     6.2280     3.3533 
   H  29    4.7544     5.5953     1.7732     3.8277     4.9110     1.2347 
   H  30    6.7278     8.5951     4.0130     6.8789     7.5386     4.2100 
   H  31    6.3660     7.0195     3.3533     5.2568     6.4933     2.8292 
   H  32    7.2011     8.3998     4.2100     6.6308     7.6497     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    1.7320     2.6457     2.6458     0.0000 
   C  11    1.7321     1.0001     1.0000     3.0000     0.0000 
   C  12    2.6458     3.0000     3.4642     1.0001     3.6056     0.0000 
   C  13    1.7603     2.6903     1.0416     3.4922     1.7761     4.3908 
   C  14    3.4641     4.0000     4.3590     1.7321     4.5826     1.0000 
   C  15    3.0000     2.6458     3.6056     1.7321     3.4642     1.0000 
   C  16    3.0694     2.7088     2.0693     4.6536     1.8001     5.3623 
   C  17    4.3589     4.5826     5.1962     2.6458     5.2915     1.7320 
   C  18    4.0000     3.4641     4.5826     2.6458     4.3590     1.7320 
   C  19    4.5826     4.3589     5.2915     3.0000     5.1962     2.0000 
   H  20    2.3451     1.0813     2.5069     2.1828     2.0296     2.1943 
   H  21    2.0295     1.5968     2.5069     1.4155     2.3452     1.4332 
   H  22    0.6200     2.5069     1.5968     1.4156     2.3452     2.4060 
   H  23    0.6201     2.5069     1.0813     2.1829     2.0296     3.1513 
   H  24    2.5068     0.6200     2.0295     3.2657     1.0812     3.5889 
   H  25    2.5068     0.6199     2.3451     2.8113     1.5968     2.9561 
   H  26    2.1828     3.2657     3.1512     0.6200     3.5889     1.0813 
   H  27    1.4156     2.8114     2.4060     0.6200     2.9562     1.5968 
   H  28    3.5191     4.3433     4.4727     1.8397     4.8213     1.4158 
   H  29    2.7430     2.0698     3.2070     1.8397     2.9436     1.4158 
   H  30    4.8707     5.1927     5.7415     3.1408     5.8809     2.2900 
   H  31    4.3433     3.5191     4.8213     3.1408     4.4727     2.2901 
   H  32    5.1927     4.8707     5.8809     3.6200     5.7415     2.6199 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2242     0.0000 
   C  15    4.6204     1.7320     0.0000 
   C  16    1.8002     6.3160     5.2642     0.0000 
   C  17    6.1135     1.0000     2.0000     7.0703     0.0000 
   C  18    5.6064     2.0000     1.0000     6.1489     1.7320     0.0000 
   C  19    6.2805     1.7320     1.7320     6.9962     1.0000     1.0000 
   H  20    3.5409     3.1671     1.6278     3.7861     3.6166     2.3874 
   H  21    3.5372     2.4267     1.1267     4.1447     2.9898     2.0783 
   H  22    2.2029     3.1022     2.9562     3.6572     4.0507     3.9400 
   H  23    1.4308     3.8918     3.5890     3.0207     4.8282     4.5876 
   H  24    2.8551     4.5875     3.1513     2.4601     5.1245     3.8918 
   H  25    3.3102     3.9399     2.4060     3.2097     4.3997     3.1022 
   H  26    3.9153     1.4157     2.0296     5.1952     2.4060     2.8114 
   H  27    3.1247     2.1829     2.3452     4.4699     3.1512     3.2657 
   H  28    5.2568     0.6200     2.2901     6.4933     1.4158     2.6200 
   H  29    4.2431     2.2901     0.6201     4.7360     2.6200     1.4158 
   H  30    6.6308     1.4157     2.6199     7.6497     0.6200     2.2900 
   H  31    5.8599     2.6200     1.4158     6.2280     2.2901     0.6200 
   H  32    6.8790     2.2900     2.2900     7.5386     1.4158     1.4157 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    3.3038     0.0000 
   H  21    2.8555     0.7971     0.0000 
   H  22    4.3998     2.6464     2.1562     0.0000 
   H  23    5.1246     2.9533     2.6464     0.7971     0.0000 
   H  24    4.8282     1.5279     2.1653     3.0557     2.9499     0.0000 
   H  25    4.0507     0.7847     1.5278     2.9499     3.0557     0.7971 
   H  26    2.9562     2.7657     1.9785     1.7320     2.5291     3.8856 
   H  27    3.5889     2.5703     1.8728     0.9350     1.7321     3.4208 
   H  28    2.2901     3.6051     2.8283     3.0690     3.8654     4.9496 
   H  29    2.2901     1.0201     0.7184     2.8259     3.3573     2.5480 
   H  30    1.4158     4.2353     3.5973     4.5177     5.3074     5.7400 
   H  31    1.4158     2.4458     2.3361     4.3563     4.9497     3.8654 
   H  32    0.6200     3.7987     3.4160     5.0188     5.7400     5.3074 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.4208     0.0000 
   H  27    3.0945     0.7970     0.0000 
   H  28    4.3562     1.3415     2.1355     0.0000 
   H  29    1.7906     2.2861     2.3980     2.8059     0.0000 
   H  30    5.0188     2.8161     3.5955     1.6199     3.2400     0.0000 
   H  31    3.0690     3.3701     3.7575     3.2400     1.6200     2.8059 
   H  32    4.5177     3.5651     4.2080     2.8059     2.8059     1.6200 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.6199     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0615244737
  Cl   2   -0.0410070140
   N   3   -0.2934813654
   N   4   -0.2219621481
   N   5   -0.2054480685
   C   6    0.0049659880
   C   7    0.0289528130
   C   8    0.0029144553
   C   9    0.0248212970
   C  10    0.0243804835
   C  11    0.0529883574
   C  12   -0.0333513606
   C  13    0.1385404195
   C  14   -0.0573430346
   C  15   -0.0573430346
   C  16    0.2243042404
   C  17   -0.0614605273
   C  18   -0.0614605273
   C  19   -0.0617406695
   H  20    0.0430358402
   H  21    0.0430358402
   H  22    0.0477255716
   H  23    0.0477255716
   H  24    0.0340755237
   H  25    0.0340755237
   H  26    0.0475740402
   H  27    0.0475740402
   H  28    0.0620699705
   H  29    0.0620699705
   H  30    0.0617669589
   H  31    0.0617669589
   H  32    0.0617583596


BOND ANGLES
   6    3    7   C3   N3   C3    120.001
   6    3   10   C3   N3   C3    120.001
   7    3   10   C3   N3   C3    119.999
  11    4   16  Car  Nar  Car    119.563
  13    5   16  Car  Nar  Car    119.560
   3    6    8   N3   C3   C3    120.001
   3    6   20   N3   C3   HC    159.996
   3    6   21   N3   C3   HC     79.997
   8    6   20   C3   C3   HC     80.004
   8    6   21   C3   C3   HC    160.002
  20    6   21   HC   C3   HC     79.999
   3    7    9   N3   C3  Car    120.001
   3    7   22   N3   C3   HC     80.006
   3    7   23   N3   C3   HC    160.003
   9    7   22  Car   C3   HC    159.993
   9    7   23  Car   C3   HC     79.996
  22    7   23   HC   C3   HC     79.997
   6    8   11   C3   C3  Car    120.001
   6    8   24   C3   C3   HC    160.009
   6    8   25   C3   C3   HC     80.000
  11    8   24  Car   C3   HC     79.990
  11    8   25  Car   C3   HC    159.999
  24    8   25   HC   C3   HC     80.009
   7    9   11   C3  Car  Car    119.998
   7    9   13   C3  Car  Car    119.116
  11    9   13  Car  Car  Car    120.886
   3   10   12   N3   C3  Car    120.001
   3   10   26   N3   C3   HC    159.996
   3   10   27   N3   C3   HC     80.006
  12   10   26  Car   C3   HC     80.003
  12   10   27  Car   C3   HC    159.993
  26   10   27   HC   C3   HC     79.990
   4   11    8  Nar  Car   C3    119.120
   4   11    9  Nar  Car  Car    120.882
   8   11    9   C3  Car  Car    119.998
  10   12   14   C3  Car  Car    120.001
  10   12   15   C3  Car  Car    119.998
  14   12   15  Car  Car  Car    120.001
   1   13    5   Cl  Car  Nar    120.225
   1   13    9   Cl  Car  Car    120.222
   5   13    9  Nar  Car  Car    119.554
  12   14   17  Car  Car  Car    119.999
  12   14   28  Car  Car   HC    120.001
  17   14   28  Car  Car   HC    120.001
  12   15   18  Car  Car  Car    120.001
  12   15   29  Car  Car   HC    119.997
  18   15   29  Car  Car   HC    120.002
   2   16    4   Cl  Car  Nar    120.223
   2   16    5   Cl  Car  Nar    120.222
   4   16    5  Nar  Car  Nar    119.555
  14   17   19  Car  Car  Car    120.001
  14   17   30  Car  Car   HC    119.998
  19   17   30  Car  Car   HC    120.002
  15   18   19  Car  Car  Car    119.999
  15   18   31  Car  Car   HC    120.001
  19   18   31  Car  Car   HC    120.001
  17   19   18  Car  Car  Car    120.001
  17   19   32  Car  Car   HC    120.002
  18   19   32  Car  Car   HC    119.998


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