5-(9H-purin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 755693
• 分子式: C12H11N7O2
• 平均质量: 285.26144
• 单一同位素质量: 285.09742263
• SMILES: N1(c2c3c([nH]cn3)ncn2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H11N7O2/c20-12(21)8-1-6-7(14-3-13-6)2-19(8)11-9-10(16-4-15-9)17-5-18-11/h3-5,8H,1-2H2,(H,13,14)(H,20,21)(H,15,16,17,18)
• InChIKey: VLBFMFYEDCZTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(9H-purin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(9H-purin-6-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(9H-purin-6-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3295023
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9549209
• LogD (pH = 7.4): -3.0614054
• Log P: -2.0256517
• 摩尔折射率: 72.5001 cm^3
• 极化性: 27.001102 Å^3
• 极化表面积: 123.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.34
• LOG S: -1.91
• 极化表面积: 123.68 Å^2
• 可自由旋转的化学键: 2