5-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 369729
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H19N5O2/c1-9-3-4-11-16(10(9)2)21-15(20-11)7-22-6-13-12(18-8-19-13)5-14(22)17(23)24/h3-4,8,14H,5-7H2,1-2H3,(H,18,19)(H,20,21)(H,23,24)
• InChIKey: XKFLGQZCFHYCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.878241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.31690094
• LogD (pH = 7.4): -1.0777596
• Log P: -0.23048286
• 摩尔折射率: 89.0932 cm^3
• 极化性: 35.08737 Å^3
• 极化表面积: 97.9 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: 5
• 质子供体: 3
• Log P: 1.86
• LOG S: -5.23
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3