2-amino-3-ethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 602265
• 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)NCc1c(n3ncnc3)nccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H17N9O/c1-2-25-15-13(24-17(25)18)6-12(8-21-15)16(27)22-7-11-4-3-5-20-14(11)26-10-19-9-23-26/h3-6,8-10H,2,7H2,1H3,(H2,18,24)(H,22,27)
• InChIKey: MGJBEOPQYVFYSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248261
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3842314
• LogD (pH = 7.4): 0.41950488
• Log P: 0.41997513
• 摩尔折射率: 100.8633 cm^3
• 极化性: 36.76308 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: -1.09
• LOG S: -2.84
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5