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

• ChemBase编号: 476595
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H18N4O4/c1-26-12-2-3-13-10(5-12)4-11(17(23)21-13)7-22-8-15-14(19-9-20-15)6-16(22)18(24)25/h2-5,9,16H,6-8H2,1H3,(H,19,20)(H,21,23)(H,24,25)
• InChIKey: NGLGDJUVPPOQPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.83989173
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0487332
• LogD (pH = 7.4): -2.0134637
• Log P: -1.8624992
• 摩尔折射率: 95.6076 cm^3
• 极化性: 35.639812 Å^3
• 极化表面积: 107.55 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: 3
• Log P: 0.89
• LOG S: -4.61
• 极化表面积: 111.31 Å^2
• 可自由旋转的化学键: 4