5-[2-(6-methylpyridin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 747800
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12C(N(CCc1[nH]cn2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2cccc(n2)C)CCc2c1nc[nH]2
• InChI: InChI=1S/C15H18N4O2/c1-10-3-2-4-11(18-10)5-7-19-8-6-12-13(17-9-16-12)14(19)15(20)21/h2-4,9,14H,5-8H2,1H3,(H,16,17)(H,20,21)
• InChIKey: FDRCPYMBIJVETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(6-methylpyridin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(6-methylpyridin-2-yl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[2-(6-methylpyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9202006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0833843
• LogD (pH = 7.4): -1.917131
• Log P: -1.8614937
• 摩尔折射率: 77.5353 cm^3
• 极化性: 29.820295 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -1.9
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4