6-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 638658
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: C1(C(=O)N(Cc2cnc(nc2)NC)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C17H18FN5O2/c1-19-17-20-7-10(8-21-17)9-23(2)16(25)13-6-15(24)22-14-4-3-11(18)5-12(13)14/h3-5,7-8,13H,6,9H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: WUULDGLGQIVXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9323015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47334203
• LogD (pH = 7.4): 0.47498068
• Log P: 0.47500172
• 摩尔折射率: 93.6745 cm^3
• 极化性: 33.57353 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4