6-fluoro-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 399758
• 分子式: C17H14FN5O2
• 平均质量: 339.3237632
• 单一同位素质量: 339.11315293
• SMILES: c12nc(cn1cccn2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cn2c(n1)nccc2)F
• InChI: InChI=1S/C17H14FN5O2/c18-10-2-3-14-12(6-10)13(7-15(24)22-14)16(25)20-8-11-9-23-5-1-4-19-17(23)21-11/h1-6,9,13H,7-8H2,(H,20,25)(H,22,24)
• InChIKey: SGBUCQFHKWSCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.831155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06238388
• LogD (pH = 7.4): -0.061223425
• Log P: -0.061207153
• 摩尔折射率: 90.1831 cm^3
• 极化性: 32.628033 Å^3
• 极化表面积: 88.39 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: -3.02
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 3