5-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 783208
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1c(C(=O)O)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C17H19N3O6/c1-25-9-3-10(16(21)22)11(15(4-9)26-2)6-20-7-13-12(18-8-19-13)5-14(20)17(23)24/h3-4,8,14H,5-7H2,1-2H3,(H,18,19)(H,21,22)(H,23,24)
• InChIKey: WOUVNQWMJIRGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(2-carboxy-4,6-dimethoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5858699
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.784183
• LogD (pH = 7.4): -5.637152
• Log P: -3.1509674
• 摩尔折射率: 90.9559 cm^3
• 极化性: 34.74067 Å^3
• 极化表面积: 124.98 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: 8
• 质子供体: 3
• Log P: 0.48
• LOG S: -4.32
• 极化表面积: 124.98 Å^2
• 可自由旋转的化学键: 6