6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 461019
• 分子式: C15H11FN4O2
• 平均质量: 298.2718432
• 单一同位素质量: 298.08660383
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1ncncc1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCc1ccncn1
• InChI: InChI=1S/C15H11FN4O2/c16-9-1-2-13-11(5-9)12(6-14(21)20-13)15(22)18-7-10-3-4-17-8-19-10/h1-6,8H,7H2,(H,18,22)(H,20,21)
• InChIKey: PPTHHJLTVXDLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.312803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5300764
• LogD (pH = 7.4): 0.5300988
• Log P: 0.5300996
• 摩尔折射率: 78.9684 cm^3
• 极化性: 28.573196 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.65
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3