6-fluoro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 606800
• 分子式: C16H13FN4O2
• 平均质量: 312.2984232
• 单一同位素质量: 312.1022539
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H13FN4O2/c17-9-1-2-12-10(5-9)11(6-15(22)20-12)16(23)21-4-3-13-14(7-21)19-8-18-13/h1-2,5-6,8H,3-4,7H2,(H,18,19)(H,20,22)
• InChIKey: AWPGWXFRIXAQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-quinolin-2-one
• 别名: 6-fluoro-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.412676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24117419
• LogD (pH = 7.4): 0.27334133
• Log P: 0.29000413
• 摩尔折射率: 83.4531 cm^3
• 极化性: 30.130365 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.83
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1