8-fluoro-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 340279
• 分子式: C17H12F4N4O
• 平均质量: 364.2969928
• 单一同位素质量: 364.0947239
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc3c(n2)c(F)ccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c1-9-7-13(17(19,20)21)25-14(23-9)8-22-16(26)12-6-5-10-3-2-4-11(18)15(10)24-12/h2-7H,8H2,1H3,(H,22,26)
• InChIKey: ZGMCGPABRGRVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.708602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4066632
• LogD (pH = 7.4): 3.40667
• Log P: 3.4066703
• 摩尔折射率: 84.7796 cm^3
• 极化性: 32.02225 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.55
• LOG S: -4.03
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4