N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 319859
• 分子式: C14H12F4N4O
• 平均质量: 328.2648928
• 单一同位素质量: 328.0947239
• SMILES: C(c1cc(cc(c1)CNC(=O)c1cnc(nc1)NC)F)(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F4N4O/c1-19-13-21-6-9(7-22-13)12(23)20-5-8-2-10(14(16,17)18)4-11(15)3-8/h2-4,6-7H,5H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: OYPVFLOTRREYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.653528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.020543
• LogD (pH = 7.4): 2.020638
• Log P: 2.0206394
• 摩尔折射率: 77.6399 cm^3
• 极化性: 26.82584 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5