3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ON
Thuốc Gốc
Small Molecule
CTHH: C22H19N7O
PTK: 397.4326
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H19N7O
Phân tử khối
397.4326
Monoisotopic mass
397.165108265
InChI
InChI=1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)
InChI Key
InChIKey=GLTRPHMPCVLOJS-UHFFFAOYSA-N
IUPAC Name
3-[6-(1H-imidazol-1-yl)-4-methyl-1H-1,3-benzodiazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]-1,2-dihydropyridin-2-one
Traditional IUPAC Name
3-[6-(imidazol-1-yl)-4-methyl-1H-1,3-benzodiazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]-1H-pyridin-2-one
SMILES
CC1=CC(=CC2=C1N=C(N2)C1=C(NCC2=NC=CC=C2)C=CNC1=O)N1C=CN=C1
Độ hòa tan
3.02e-02 g/l
logP
1.81
logS
-4.1
pKa (strongest acidic)
9
pKa (Strongest Basic)
6.43
PSA
100.52 Å2
Refractivity
124.13 m3·mol-1
Polarizability
42.73 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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