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N,N-diisopropylpyridine-3-carboxamide
N,N-diisopropylpyridine-3-carboxamide ID: AN-36755
CAS:77924-01-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(N(C(C)C)C(C)C)c1cccnc1	4279764
FORMULA: C12H18N2O
MASS: 206.2841
EXACT MASS: 206.1419132
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7320     0.0000 
   N   3    3.4641     3.0000     0.0000 
   C   4    2.0000     1.0000     4.0000     0.0000 
   C   5    2.6458     1.0001     2.6458     1.7321     0.0000 
   C   6    3.4641     1.7321     3.4641     2.0000     1.0000     0.0000 
   C   7    3.0000     1.7321     1.7321     2.6458     1.0000     1.7320 
   C   8    3.0000     1.7321     4.5826     1.0001     2.0000     1.7320 
   C   9    1.7320     1.7320     4.5826     1.0000     2.6458     3.0000 
   C  10    1.0000     1.0000     2.6457     1.7320     1.7321     2.6458 
   C  11    1.7320     1.7320     1.7320     2.6457     2.0000     3.0000 
   C  12    2.0000     2.6457     2.0000     3.4641     3.0000     4.0000 
   C  13    2.6457     2.0000     1.0000     3.0000     1.7321     2.6458 
   C  14    3.0000     3.4641     1.7320     4.3589     3.6056     4.5826 
   C  15    3.6055     3.6055     1.0000     4.5826     3.4641     4.3589 
   H  16    2.3716     0.8743     3.7289     0.6201     1.2347     1.3800 
   H  17    2.6009     0.8744     3.2380     1.2347     0.6200     0.8743 
   H  18    3.8121     2.1115     3.1995     2.5558     1.1766     0.6200 
   H  19    2.4825     1.5201     1.5201     2.5121     1.1766     2.1114 
   H  20    3.3533     2.2901     1.2347     3.2380     1.6200     2.2901 
   H  21    3.5505     2.1115     2.1115     2.9083     1.1766     1.5200 
   H  22    3.0634     1.5201     4.1339     1.1767     1.4956     1.1121 
   H  23    3.6200     2.2901     5.0104     1.6200     2.3716     1.8397 
   H  24    3.0634     2.1114     5.0675     1.1766     2.5558     2.3520 
   H  25    2.3520     2.1114     5.0675     1.1766     2.9083     3.0634 
   H  26    1.8397     2.2900     5.0104     1.6199     3.2380     3.6200 
   H  27    1.1121     1.5200     4.1339     1.1766     2.5121     3.0634 
   H  28    4.0130     2.2901     4.0130     2.3716     1.6199     0.6200 
   H  29    3.1995     1.5201     3.8121     1.4956     1.1766     0.6200 
   H  30    1.7732     2.8291     2.6199     3.5191     3.3533     4.3433 
   H  31    2.8292     1.7733     1.4158     2.7431     1.2347     2.0699 
   H  32    3.3533     4.0130     2.2900     4.8707     4.2100     5.1927 
   H  33    4.2100     4.2100     1.4158     5.1927     4.0131     4.8708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    3.4641     1.7321     0.0000 
   C  10    2.0000     2.6458     2.0000     0.0000 
   C  11    1.7321     3.4641     3.0000     1.0000     0.0000 
   C  12    2.6458     4.3589     3.6055     1.7320     1.0000     0.0000 
   C  13    1.0001     3.6056     3.6055     1.7320     1.0000     1.7320 
   C  14    3.0000     5.1962     4.5826     2.6457     1.7320     1.0000 
   C  15    2.6458     5.2915     5.0000     3.0000     2.0000     1.7320 
   H  16    2.2146     0.8743     1.6200     1.8397     2.6009     3.5192 
   H  17    1.6200     1.3800     2.2146     1.8397     2.3716     3.3533 
   H  18    1.5200     2.3520     3.5505     2.9083     3.0634     4.0478 
   H  19    0.6200     3.0634     3.1995     1.4956     1.1121     2.0403 
   H  20    0.6200     3.6200     4.0131     2.3716     1.8397     2.6009 
   H  21    0.6200     3.0634     3.8121     2.5559     2.3521     3.2567 
   H  22    2.4825     0.6200     2.1115     2.5121     3.1995     4.1517 
   H  23    3.3533     0.6200     2.2901     3.2380     4.0130     4.9340 
   H  24    3.5505     0.6200     1.5201     2.9083     3.8121     4.6403 
   H  25    3.8121     1.5201     0.6200     2.5558     3.5505     4.2047 
   H  26    4.0130     2.2901     0.6200     2.3716     3.3533     3.8242 
   H  27    3.1995     2.1115     0.6200     1.4956     2.4825     3.0148 
   H  28    2.2900     1.8396     3.3533     3.2380     3.6200     4.6200 
   H  29    2.1114     1.1121     2.4825     2.5121     3.0634     4.0477 
   H  30    3.1408     4.4726     3.4849     1.8396     1.4157     0.6200 
   H  31    0.3800     3.2069     3.4849     1.8397     1.4158     2.2901 
   H  32    3.6200     5.7415     5.0104     3.1407     2.2900     1.4158 
   H  33    3.1408     5.8809     5.6200     3.6200     2.6200     2.2901 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   H  16    2.7431     4.3318     4.4187     0.0000 
   H  17    2.2901     4.0601     4.0131     0.6582     0.0000 
   H  18    2.5121     4.5067     4.1517     1.9418     1.3470     0.0000 
   H  19    0.5573     2.4825     2.2884     2.2092     1.7346     2.0379 
   H  20    0.8744     2.7431     2.2146     2.8292     2.2400     1.9721 
   H  21    1.5680     3.5505     3.0875     2.3868     1.7346     1.1121 
   H  22    3.1880     4.9156     4.9081     0.6950     0.8983     1.7320 
   H  23    4.0601     5.7415     5.7745     1.4158     1.7732     2.4324 
   H  24    4.0750     5.5322     5.7166     1.3470     1.9418     2.9720 
   H  25    4.0750     5.1724     5.5456     1.7346     2.3868     3.6571 
   H  26    4.0601     4.8212     5.3371     2.2400     2.8292     4.1684 
   H  27    3.1879     4.0019     4.4739     1.7346     2.2093     3.5505 
   H  28    3.2380     5.1927     4.9340     1.7732     1.4157     0.8768 
   H  29    2.9083     4.7390     4.6403     0.8982     0.6949     1.2399 
   H  30    2.2900     1.4158     2.2900     3.6793     3.6200     4.4626 
   H  31    0.6201     2.6200     2.2901     2.3800     1.8397     1.8960 
   H  32    2.6199     0.6200     1.4157     4.8860     4.6468     5.1259 
   H  33    2.2901     1.4158     0.6200     5.0104     4.5801     4.6147 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    2.6328     3.0986     2.4825     0.0000 
   H  23    3.5064     3.9665     3.3110     0.8768     0.0000 
   H  24    3.5505     4.1684     3.6571     1.2399     0.8768     0.0000 
   H  25    3.6267     4.3934     4.0841     2.0379     1.9721     1.1121 
   H  26    3.6980     4.5380     4.3935     2.7145     2.8059     1.9721 
   H  27    2.8442     3.6981     3.6268     2.3521     2.7145     2.0379 
   H  28    2.7144     2.8059     1.9721     1.2732     1.7320     2.4323 
   H  29    2.3520     2.7145     2.0379     0.4921     1.2732     1.7320 
   H  30    2.5222     3.1644     3.7598     4.3482     5.0728     4.6766 
   H  31    0.3475     0.5415     0.9679     2.7290     3.6055     3.7269 
   H  32    3.0986     3.3533     4.1685     5.4888     6.3006     6.0473 
   H  33    2.8463     2.6458     3.5209     5.4780     6.3493     6.3190 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    3.3110     3.9665     3.5064     0.0000 
   H  29    2.4825     3.0986     2.6328     0.8768     0.0000 
   H  30    4.1017     3.6055     2.8694     4.9591     4.3107     0.0000 
   H  31    3.8839     4.0017     3.1581     2.6457     2.3963     2.8059 
   H  32    5.6146     5.1927     4.4106     5.8049     5.3312     1.6200 
   H  33    6.1647     5.9543     5.0925     5.4271     5.1887     2.8059 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    3.2400     0.0000 
   H  33    2.8059     1.6199     0.0000 



ATOMIC CHARGES
   O   1   -0.2699141871
   N   2   -0.2924446665
   N   3   -0.2625101645
   C   4    0.0209478100
   C   5    0.0209478100
   C   6   -0.0466546413
   C   7   -0.0466546413
   C   8   -0.0466546413
   C   9   -0.0466546413
   C  10    0.2485262030
   C  11    0.0549716129
   C  12   -0.0467322436
   C  13    0.0396588461
   C  14   -0.0428797343
   C  15    0.0275944543
   H  16    0.0495074795
   H  17    0.0495074795
   H  18    0.0247435455
   H  19    0.0247435455
   H  20    0.0247435455
   H  21    0.0247435455
   H  22    0.0247435455
   H  23    0.0247435455
   H  24    0.0247435455
   H  25    0.0247435455
   H  26    0.0247435455
   H  27    0.0247435455
   H  28    0.0247435455
   H  29    0.0247435455
   H  30    0.0625964224
   H  31    0.0837004223
   H  32    0.0632847582
   H  33    0.0829337167


BOND ANGLES
   4    2    5   C3  Nam   C3    119.998
   4    2   10   C3  Nam   C2    120.001
   5    2   10   C3  Nam   C2    120.001
  13    3   15  Car  Nar  Car    120.001
   2    4    8  Nam   C3   C3    119.998
   2    4    9  Nam   C3   C3    120.001
   2    4   16  Nam   C3   HC     60.003
   8    4    9   C3   C3   C3    120.001
   8    4   16   C3   C3   HC     59.995
   9    4   16   C3   C3   HC    179.974
   2    5    6  Nam   C3   C3    120.001
   2    5    7  Nam   C3   C3    119.998
   2    5   17  Nam   C3   HC     60.002
   6    5    7   C3   C3   C3    120.001
   6    5   17   C3   C3   HC     59.999
   7    5   17   C3   C3   HC    179.974
   5    6   18   C3   C3   HC     90.001
   5    6   28   C3   C3   HC    179.974
   5    6   29   C3   C3   HC     89.999
  18    6   28   HC   C3   HC     90.000
  18    6   29   HC   C3   HC    179.974
  28    6   29   HC   C3   HC     90.000
   5    7   19   C3   C3   HC     90.000
   5    7   20   C3   C3   HC    179.974
   5    7   21   C3   C3   HC     90.000
  19    7   20   HC   C3   HC     90.000
  19    7   21   HC   C3   HC    179.974
  20    7   21   HC   C3   HC     90.000
   4    8   22   C3   C3   HC     90.004
   4    8   23   C3   C3   HC    179.974
   4    8   24   C3   C3   HC     89.996
  22    8   23   HC   C3   HC     90.000
  22    8   24   HC   C3   HC    179.974
  23    8   24   HC   C3   HC     90.000
   4    9   25   C3   C3   HC     89.999
   4    9   26   C3   C3   HC    179.974
   4    9   27   C3   C3   HC     90.001
  25    9   26   HC   C3   HC     90.000
  25    9   27   HC   C3   HC    179.974
  26    9   27   HC   C3   HC     90.000
   1   10    2   O2   C2  Nam    119.999
   1   10   11   O2   C2  Car    120.001
   2   10   11  Nam   C2  Car    120.001
  10   11   12   C2  Car  Car    120.001
  10   11   13   C2  Car  Car    120.001
  12   11   13  Car  Car  Car    119.999
  11   12   14  Car  Car  Car    120.001
  11   12   30  Car  Car   HC    119.998
  14   12   30  Car  Car   HC    120.002
   3   13   11  Nar  Car  Car    120.001
   3   13   31  Nar  Car   HC    119.997
  11   13   31  Car  Car   HC    120.002
  12   14   15  Car  Car  Car    120.001
  12   14   32  Car  Car   HC    120.002
  15   14   32  Car  Car   HC    119.998
   3   15   14  Nar  Car  Car    119.999
   3   15   33  Nar  Car   HC    120.001
  14   15   33  Car  Car   HC    120.001


TORSION ANGLES
   5    2    4    8      0.026
   5    2    4    9    179.974
   5    2    4   16      0.026
  10    2    4    8    179.974
  10    2    4    9      0.026
  10    2    4   16    179.974
   4    2    5    6      0.026
   4    2    5    7    179.974
   4    2    5   17      0.026
  10    2    5    6    179.974
  10    2    5    7      0.026
  10    2    5   17    179.974
   4    2   10    1      0.026
   4    2   10   11    179.974
   5    2   10    1    179.974
   5    2   10   11      0.026
  15    3   13   11      0.026
  15    3   13   31    179.974
  13    3   15   14      0.026
  13    3   15   33    179.974
   2    4    8   22      0.026
   2    4    8   23    179.974
   2    4    8   24    179.974
   9    4    8   22    179.974
   9    4    8   23      0.026
   9    4    8   24      0.026
  16    4    8   22      0.026
  16    4    8   23    179.974
  16    4    8   24    179.974
   2    4    9   25    179.974
   2    4    9   26    179.974
   2    4    9   27      0.026
   8    4    9   25      0.026
   8    4    9   26      0.026
   8    4    9   27    179.974
  16    4    9   25      0.026
  16    4    9   26      0.026
  16    4    9   27    179.974
   2    5    6   18    179.974
   2    5    6   28      0.026
   2    5    6   29      0.026
   7    5    6   18      0.026
   7    5    6   28    179.974
   7    5    6   29    179.974
  17    5    6   18    179.974
  17    5    6   28      0.026
  17    5    6   29      0.026
   2    5    7   19      0.026
   2    5    7   20    180.000
   2    5    7   21    179.974
   6    5    7   19    179.974
   6    5    7   20    180.000
   6    5    7   21      0.026
  17    5    7   19    180.000
  17    5    7   20    180.000
  17    5    7   21    180.000
   1   10   11   12      0.026
   1   10   11   13    179.974
   2   10   11   12    179.974
   2   10   11   13      0.026
  10   11   12   14    179.974
  10   11   12   30      0.026
  13   11   12   14      0.026
  13   11   12   30    179.974
  10   11   13    3    179.974
  10   11   13   31      0.026
  12   11   13    3      0.026
  12   11   13   31    179.974
  11   12   14   15      0.026
  11   12   14   32    179.974
  30   12   14   15    179.974
  30   12   14   32      0.026
  12   14   15    3      0.026
  12   14   15   33    179.974
  32   14   15    3    179.974
  32   14   15   33      0.026