5-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 410182
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C19H18N4O4/c1-10-3-4-15-11(5-10)17(24)12(7-22(15)2)18(25)23-8-14-13(20-9-21-14)6-16(23)19(26)27/h3-5,7,9,16H,6,8H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: UQLHZPDSCYOHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(1,6-dimethyl-4-oxoquinoline-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(1,6-dimethyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3262954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.742555
• LogD (pH = 7.4): -1.9654096
• Log P: -0.66636086
• 摩尔折射率: 98.1572 cm^3
• 极化性: 36.348362 Å^3
• 极化表面积: 106.6 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.03
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 2