5-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 509505
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C18H22N6O3/c1-11-12(9-19-18(22-11)23-6-3-2-4-7-23)16(25)24-8-5-13-14(21-10-20-13)15(24)17(26)27/h9-10,15H,2-8H2,1H3,(H,20,21)(H,26,27)
• InChIKey: JCCVSBVUNCEMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2915049
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8725869
• LogD (pH = 7.4): -2.1187375
• Log P: -0.79519945
• 摩尔折射率: 99.025 cm^3
• 极化性: 36.415436 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.15
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 3