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

• ChemBase编号: 530598
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cnc(nc1)NCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)17-16-15(23-12-24-16)6-7-25(17)11-14-9-21-19(22-10-14)20-8-13-4-2-1-3-5-13/h1-5,9-10,12,17H,6-8,11H2,(H,23,24)(H,26,27)(H,20,21,22)
• InChIKey: YJSNKJFCZXLXTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.018689316
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.4115986
• LogD (pH = 7.4): -0.9030331
• Log P: -0.3614949
• 摩尔折射率: 102.3402 cm^3
• 极化性: 37.968456 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.12
• LOG S: -5.34
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 6