2-{4-[(methoxycarbonyl)amino]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 503069
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1ccc(NC(=O)OC)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cc1)c1nc2c([nH]1)CCNC2C(=O)O
• InChI: InChI=1S/C15H16N4O4/c1-23-15(22)17-9-4-2-8(3-5-9)13-18-10-6-7-16-12(14(20)21)11(10)19-13/h2-5,12,16H,6-7H2,1H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: WMILKORMGRMYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(methoxycarbonyl)amino]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-{4-[(methoxycarbonyl)amino]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-{4-[(methoxycarbonyl)amino]phenyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1414064
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.4210013
• LogD (pH = 7.4): -1.4112356
• Log P: -1.3809521
• 摩尔折射率: 92.6044 cm^3
• 极化性: 31.619102 Å^3
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.18
• LOG S: -5.04
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 4