2-amino-N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 714623
• 分子式: C17H16ClN7O
• 平均质量: 369.80824
• 单一同位素质量: 369.11048585
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc3c([nH]1)cc(cc3)Cl)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C17H16ClN7O/c1-2-25-15-13(24-17(25)19)5-9(7-20-15)16(26)21-8-14-22-11-4-3-10(18)6-12(11)23-14/h3-7H,2,8H2,1H3,(H2,19,24)(H,21,26)(H,22,23)
• InChIKey: IFVCJXQLCCKDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.112878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4588988
• LogD (pH = 7.4): 1.6051805
• Log P: 1.6073605
• 摩尔折射率: 98.2132 cm^3
• 极化性: 38.288177 Å^3
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -4.45
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4