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

• ChemBase编号: 363938
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)17-6-15-16(24-12-23-15)11-25(17)10-14-8-21-19(22-9-14)20-7-13-4-2-1-3-5-13/h1-5,8-9,12,17H,6-7,10-11H2,(H,23,24)(H,26,27)(H,20,21,22)
• InChIKey: XJSGGDOGAAFLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[2-(benzylamino)pyrimidin-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: 0.28738514
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0186529
• LogD (pH = 7.4): -1.3467644
• Log P: -0.8721059
• 摩尔折射率: 102.024 cm^3
• 极化性: 38.04496 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: 0.45
• LOG S: -4.31
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 6