5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 723671
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(c2nc(c3c(O)cccc3)nc(c2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H17N5O3/c1-10-6-16(22-17(21-10)11-4-2-3-5-15(11)24)23-8-13-12(19-9-20-13)7-14(23)18(25)26/h2-6,9,14,24H,7-8H2,1H3,(H,19,20)(H,25,26)
• InChIKey: RZPMJCWBQJJYNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4672296
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.39415836
• LogD (pH = 7.4): -0.90149075
• Log P: 0.355241
• 摩尔折射率: 105.6205 cm^3
• 极化性: 35.900566 Å^3
• 极化表面积: 115.23 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: 3
• Log P: 1.39
• LOG S: -1.97
• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 3