5-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 560529
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C19H19N5O2/c1-12-4-2-3-5-14(12)18-20-7-13(8-21-18)9-24-10-16-15(22-11-23-16)6-17(24)19(25)26/h2-5,7-8,11,17H,6,9-10H2,1H3,(H,22,23)(H,25,26)
• InChIKey: JBYZELZXWUWEIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9460497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42889997
• LogD (pH = 7.4): -0.88275653
• Log P: -0.39284113
• 摩尔折射率: 107.8899 cm^3
• 极化性: 37.495213 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -4.87
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4