|
4-CHLORO-6-(1H-IMIDAZOL-1-YL)PYRIMIDINE
|
|
|
|
ID: BP-10387
CAS:114834-02-5 Supplier:BroadPharm SMILES:n1(c2cc(ncn2)Cl)cncc1 FORMULA: C7H5ClN4
MASS: 180.5944
EXACT MASS: 180.0202739
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 N 5 N 6
------------------------------------------------------------------
N 1 0.0000
C 2 1.4359 0.0000
C 3 2.4696 1.4333 0.0000
N 4 2.4750 1.3996 2.4487 0.0000
N 5 2.3169 3.7246 4.7392 4.4549 0.0000
N 6 4.3057 2.8705 2.4629 2.4993 6.5836 0.0000
C 7 1.4373 2.6076 3.8566 3.1008 1.4114 5.3709
C 8 3.7873 2.4922 1.4249 2.8667 6.0964 1.4290
C 9 3.7845 2.4625 2.8493 1.4249 5.8689 1.4750
C 10 1.4286 2.5083 2.8889 3.7887 2.3208 5.1850
C 11 2.3319 3.7060 4.3164 4.7969 1.4312 6.5181
Cl 12 4.9614 3.8079 2.4922 4.3000 7.2103 2.4704
C 7 C 8 C 9 C 10 C 11 Cl 12
------------------------------------------------------------------
C 7 0.0000
C 8 5.0899 0.0000
C 9 4.5251 2.5065 0.0000
C 10 2.3101 4.3135 4.9708 0.0000
C 11 2.3085 5.7400 6.1143 1.4534 0.0000
Cl 12 6.3416 1.4333 3.8173 5.1861 6.6393 0.0000
ATOMIC CHARGES
N 1 -0.2711229878
C 2 0.1530756859
C 3 0.0682470287
N 4 -0.2061133198
N 5 -0.2219763626
N 6 -0.2122604058
C 7 0.1839840008
C 8 0.1431076546
C 9 0.2010194071
C 10 0.1035427617
C 11 0.1196691938
Cl 12 -0.0611726566
BOND ANGLES
11 5 7 Car Nar Car 108.599
5 7 1 Nar Car Nar 108.832
8 6 9 Car Nar Car 119.331
6 9 4 Nar Car Nar 119.040
7 5 11 Car Nar Car 108.599
5 11 10 Nar Car Car 107.132
9 6 8 Car Nar Car 119.331
6 8 3 Nar Car Car 119.302
TORSION ANGLES
3 2 1 7 179.974
3 2 1 10 0.026
4 2 1 7 0.026
4 2 1 10 179.974
8 3 2 1 179.974
8 3 2 4 0.026
9 4 2 1 179.974
9 4 2 3 0.026
11 5 7 1 0.026
8 6 9 4 0.026
5 7 1 2 179.974
5 7 1 10 0.026
12 8 3 2 179.974
6 8 3 2 0.026
6 9 4 2 0.026
11 10 1 2 179.974
11 10 1 7 0.026
5 11 10 1 0.026
7 5 11 10 0.026
9 6 8 3 0.026
9 6 8 12 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
|