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

• ChemBase编号: 521699
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c2c(nc(cc2)C)ccc1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C17H16N4O2/c1-9-5-6-10-11(3-2-4-12(10)19-9)16-20-13-7-8-18-15(17(22)23)14(13)21-16/h2-6,15,18H,7-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: CBLICPGCONSRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3113692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0580157
• LogD (pH = 7.4): -0.9797312
• Log P: -0.9515167
• 摩尔折射率: 94.6306 cm^3
• 极化性: 34.380295 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -3.96
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2