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

• ChemBase编号: 777167
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc3c([nH]1)cc(cc3)OC)c2)N)CC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C18H19N7O2/c1-3-25-16-14(24-18(25)19)6-10(8-20-16)17(26)21-9-15-22-12-5-4-11(27-2)7-13(12)23-15/h4-8H,3,9H2,1-2H3,(H2,19,24)(H,21,26)(H,22,23)
• InChIKey: WWXIJXSWMYWLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.415006
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5941865
• LogD (pH = 7.4): 0.84154624
• Log P: 0.84564453
• 摩尔折射率: 99.8716 cm^3
• 极化性: 38.929077 Å^3
• 极化表面积: 123.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -3.94
• 极化表面积: 123.74 Å^2
• 可自由旋转的化学键: 5