N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 793554
• 分子式: C14H11F4N3O
• 平均质量: 313.2502528
• 单一同位素质量: 313.08382487
• SMILES: C(c1cc(c(cc1)F)CNC(=O)c1cnc(nc1)C)(F)(F)F
• Canonical SMILES: Cc1ncc(cn1)C(=O)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C14H11F4N3O/c1-8-19-6-10(7-20-8)13(22)21-5-9-4-11(14(16,17)18)2-3-12(9)15/h2-4,6-7H,5H2,1H3,(H,21,22)
• InChIKey: DRKYHZXWACAZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.075666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.319099
• LogD (pH = 7.4): 2.3191166
• Log P: 2.3191178
• 摩尔折射率: 72.1245 cm^3
• 极化性: 25.58119 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.16
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4