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

• ChemBase编号: 577939
• 分子式: C16H15N7O2S
• 平均质量: 369.401
• 单一同位素质量: 369.10079376
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(on1)c1sccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H15N7O2S/c1-2-23-13-10(20-16(23)17)6-9(7-18-13)14(24)19-8-12-21-15(25-22-12)11-4-3-5-26-11/h3-7H,2,8H2,1H3,(H2,17,20)(H,19,24)
• InChIKey: CRKVRNAMEVILOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.938254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5974026
• LogD (pH = 7.4): 1.632716
• Log P: 1.6331867
• 摩尔折射率: 107.2892 cm^3
• 极化性: 36.23979 Å^3
• 极化表面积: 124.75 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: 0.69
• LOG S: -2.85
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5