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N,N-diisopropylpyridine-4-carboxamide
N,N-diisopropylpyridine-4-carboxamide ID: AN-36756
CAS:77924-05-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(N(C(C)C)C(C)C)c1ccncc1	234345
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    3.6055     3.6055     0.0000 
   C   4    2.0000     1.0000     4.5826     0.0000 
   C   5    2.6458     1.0001     3.4641     1.7321     0.0000 
   C   6    3.4641     1.7321     4.3589     2.0000     1.0000     0.0000 
   C   7    3.0000     1.7321     2.6458     2.6458     1.0000     1.7320 
   C   8    3.0000     1.7321     5.2915     1.0001     2.0000     1.7320 
   C   9    1.7320     1.7320     5.0000     1.0000     2.6458     3.0000 
   C  10    1.0000     1.0000     3.0000     1.7320     1.7321     2.6458 
   C  11    1.7320     1.7320     2.0000     2.6457     2.0000     3.0000 
   C  12    2.6457     2.0000     1.7320     3.0000     1.7321     2.6458 
   C  13    2.0000     2.6457     1.7320     3.4641     3.0000     4.0000 
   C  14    3.4641     3.0000     1.0000     4.0000     2.6458     3.4641 
   C  15    3.0000     3.4641     1.0000     4.3589     3.6056     4.5826 
   H  16    2.3716     0.8743     4.4187     0.6201     1.2347     1.3800 
   H  17    2.6009     0.8744     4.0131     1.2347     0.6200     0.8743 
   H  18    3.8121     2.1115     4.1517     2.5558     1.1766     0.6200 
   H  19    2.4825     1.5201     2.2884     2.5121     1.1766     2.1114 
   H  20    3.3533     2.2901     2.2146     3.2380     1.6200     2.2901 
   H  21    3.5505     2.1115     3.0875     2.9083     1.1766     1.5200 
   H  22    3.0634     1.5201     4.9081     1.1767     1.4956     1.1121 
   H  23    3.6200     2.2901     5.7745     1.6200     2.3716     1.8397 
   H  24    3.0634     2.1114     5.7166     1.1766     2.5558     2.3520 
   H  25    2.3520     2.1114     5.5456     1.1766     2.9083     3.0634 
   H  26    1.8397     2.2900     5.3371     1.6199     3.2380     3.6200 
   H  27    1.1121     1.5200     4.4739     1.1766     2.5121     3.0634 
   H  28    4.0130     2.2901     4.9340     2.3716     1.6199     0.6200 
   H  29    3.1995     1.5201     4.6403     1.4956     1.1766     0.6200 
   H  30    2.8292     1.7733     2.2901     2.7431     1.2347     2.0699 
   H  31    1.7732     2.8291     2.2900     3.5191     3.3533     4.3433 
   H  32    4.0130     3.3533     1.4158     4.3433     2.8292     3.5191 
   H  33    3.3533     4.0130     1.4157     4.8707     4.2100     5.1927 

              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    1.0001     3.6056     3.6055     1.7320     1.0000     0.0000 
   C  13    2.6458     4.3589     3.6055     1.7320     1.0000     1.7320 
   C  14    1.7321     4.5826     4.5826     2.6457     1.7320     1.0000 
   C  15    3.0000     5.1962     4.5826     2.6457     1.7320     2.0000 
   H  16    2.2146     0.8743     1.6200     1.8397     2.6009     2.7431 
   H  17    1.6200     1.3800     2.2146     1.8397     2.3716     2.2901 
   H  18    1.5200     2.3520     3.5505     2.9083     3.0634     2.5121 
   H  19    0.6200     3.0634     3.1995     1.4956     1.1121     0.5573 
   H  20    0.6200     3.6200     4.0131     2.3716     1.8397     0.8744 
   H  21    0.6200     3.0634     3.8121     2.5559     2.3521     1.5680 
   H  22    2.4825     0.6200     2.1115     2.5121     3.1995     3.1880 
   H  23    3.3533     0.6200     2.2901     3.2380     4.0130     4.0601 
   H  24    3.5505     0.6200     1.5201     2.9083     3.8121     4.0750 
   H  25    3.8121     1.5201     0.6200     2.5558     3.5505     4.0750 
   H  26    4.0130     2.2901     0.6200     2.3716     3.3533     4.0601 
   H  27    3.1995     2.1115     0.6200     1.4956     2.4825     3.1879 
   H  28    2.2900     1.8396     3.3533     3.2380     3.6200     3.2380 
   H  29    2.1114     1.1121     2.4825     2.5121     3.0634     2.9083 
   H  30    0.3800     3.2069     3.4849     1.8397     1.4158     0.6201 
   H  31    3.1408     4.4726     3.4849     1.8396     1.4157     2.2900 
   H  32    1.8397     4.8212     5.0104     3.1408     2.2901     1.4158 
   H  33    3.6200     5.7415     5.0104     3.1407     2.2900     2.6199 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   H  16    3.5192     3.7289     4.3318     0.0000 
   H  17    3.3533     3.2380     4.0601     0.6582     0.0000 
   H  18    4.0478     3.1995     4.5067     1.9418     1.3470     0.0000 
   H  19    2.0403     1.5201     2.4825     2.2092     1.7346     2.0379 
   H  20    2.6009     1.2347     2.7431     2.8292     2.2400     1.9721 
   H  21    3.2567     2.1115     3.5505     2.3868     1.7346     1.1121 
   H  22    4.1517     4.1339     4.9156     0.6950     0.8983     1.7320 
   H  23    4.9340     5.0104     5.7415     1.4158     1.7732     2.4324 
   H  24    4.6403     5.0675     5.5322     1.3470     1.9418     2.9720 
   H  25    4.2047     5.0675     5.1724     1.7346     2.3868     3.6571 
   H  26    3.8242     5.0104     4.8212     2.2400     2.8292     4.1684 
   H  27    3.0148     4.1339     4.0019     1.7346     2.2093     3.5505 
   H  28    4.6200     4.0130     5.1927     1.7732     1.4157     0.8768 
   H  29    4.0477     3.8121     4.7390     0.8982     0.6949     1.2399 
   H  30    2.2901     1.4158     2.6200     2.3800     1.8397     1.8960 
   H  31    0.6200     2.6199     1.4158     3.6793     3.6200     4.4626 
   H  32    2.6200     0.6201     2.2901     4.0000     3.4458     3.1552 
   H  33    1.4158     2.2900     0.6200     4.8860     4.6468     5.1259 

              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    0.3475     0.5415     0.9679     2.7290     3.6055     3.7269 
   H  31    2.5222     3.1644     3.7598     4.3482     5.0728     4.6766 
   H  32    1.8332     1.2347     2.0437     4.3206     5.1927     5.3469 
   H  33    3.0986     3.3533     4.1685     5.4888     6.3006     6.0473 

              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    3.8839     4.0017     3.1581     2.6457     2.3963     0.0000 
   H  31    4.1017     3.6055     2.8694     4.9591     4.3107     2.8059 
   H  32    5.4575     5.4752     4.6037     4.0130     3.9474     1.6200 
   H  33    5.6146     5.1927     4.4106     5.8049     5.3312     3.2400 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    3.2400     0.0000 
   H  33    1.6200     2.8059     0.0000 



ATOMIC CHARGES
   O   1   -0.2699652476
   N   2   -0.2924840769
   N   3   -0.2632178067
   C   4    0.0209472230
   C   5    0.0209472230
   C   6   -0.0466546437
   C   7   -0.0466546437
   C   8   -0.0466546437
   C   9   -0.0466546437
   C  10    0.2471562333
   C  11    0.0397736424
   C  12   -0.0314722963
   C  13   -0.0314722963
   C  14    0.0282671691
   C  15    0.0282671691
   H  16    0.0495074772
   H  17    0.0495074772
   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    0.0640135481
   H  31    0.0640135481
   H  32    0.0829535211
   H  33    0.0829535211


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
  14    3   15  Car  Nar  Car    119.999
   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    120.002
  14   12   30  Car  Car   HC    119.997
  11   13   15  Car  Car  Car    120.001
  11   13   31  Car  Car   HC    119.998
  15   13   31  Car  Car   HC    120.002
   3   14   12  Nar  Car  Car    120.001
   3   14   32  Nar  Car   HC    120.002
  12   14   32  Car  Car   HC    119.997
   3   15   13  Nar  Car  Car    120.001
   3   15   33  Nar  Car   HC    119.998
  13   15   33  Car  Car   HC    120.002


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   14   12      0.026
  15    3   14   32    179.974
  14    3   15   13      0.026
  14    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    179.974
   1   10   11   13      0.026
   2   10   11   12      0.026
   2   10   11   13    179.974
  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   15    179.974
  10   11   13   31      0.026
  12   11   13   15      0.026
  12   11   13   31    179.974
  11   12   14    3      0.026
  11   12   14   32    179.974
  30   12   14    3    179.974
  30   12   14   32      0.026
  11   13   15    3      0.026
  11   13   15   33    179.974
  31   13   15    3    179.974
  31   13   15   33      0.026