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

• ChemBase编号: 567820
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n(nnn1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H17N9O/c1-2-25-15-13(21-17(25)18)8-11(9-19-15)16(27)20-10-14-22-23-24-26(14)12-6-4-3-5-7-12/h3-9H,2,10H2,1H3,(H2,18,21)(H,20,27)
• InChIKey: VTRWMQWDBMLYBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.073158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7188303
• LogD (pH = 7.4): 0.7540128
• Log P: 0.754482
• 摩尔折射率: 101.4328 cm^3
• 极化性: 37.446697 Å^3
• 极化表面积: 129.43 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: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -3.16
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5