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

• ChemBase编号: 718724
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(n3ncnc3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H18N8O/c1-2-25-16-15(24-18(25)19)7-13(9-21-16)17(27)22-8-12-3-5-14(6-4-12)26-11-20-10-23-26/h3-7,9-11H,2,8H2,1H3,(H2,19,24)(H,22,27)
• InChIKey: WWWHRCBCOBJTMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0074373
• LogD (pH = 7.4): 1.0427197
• Log P: 1.04319
• 摩尔折射率: 102.7067 cm^3
• 极化性: 38.291824 Å^3
• 极化表面积: 116.54 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: 2
• Log P: 0.4
• LOG S: -2.54
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5