5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 726588
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H16N6O2/c24-17(25)15-5-13-14(22-10-21-13)9-23(15)8-11-6-19-16(20-7-11)12-3-1-2-4-18-12/h1-4,6-7,10,15H,5,8-9H2,(H,21,22)(H,24,25)
• InChIKey: FQURZYQXLNCGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.686083
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9215022
• LogD (pH = 7.4): -2.0348182
• Log P: -1.7465457
• 摩尔折射率: 100.1538 cm^3
• 极化性: 34.85883 Å^3
• 极化表面积: 107.89 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: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -4.77
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4