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

• ChemBase编号: 667367
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc3[nH]c(=O)[nH]c3cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H17N7O2/c1-2-24-14-13(21-16(24)18)6-10(8-19-14)15(25)20-7-9-3-4-11-12(5-9)23-17(26)22-11/h3-6,8H,2,7H2,1H3,(H2,18,21)(H,20,25)(H2,22,23,26)
• InChIKey: YZPJPQQJRJETRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694843
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.7803998
• LogD (pH = 7.4): 0.8155835
• Log P: 0.8160547
• 摩尔折射率: 99.1077 cm^3
• 极化性: 35.56488 Å^3
• 极化表面积: 126.96 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: 4
• Log P: 0.04
• LOG S: -3.12
• 极化表面积: 134.48 Å^2
• 可自由旋转的化学键: 4