N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 819641
• 分子式: C18H12F4N4O
• 平均质量: 376.3076928
• 单一同位素质量: 376.0947239
• SMILES: C(c1c(CNC(=O)c2cnc(nc2)c2ccncc2)cc(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cnc(nc1)c1ccncc1)C(F)(F)F
• InChI: InChI=1S/C18H12F4N4O/c19-14-1-2-15(18(20,21)22)12(7-14)8-26-17(27)13-9-24-16(25-10-13)11-3-5-23-6-4-11/h1-7,9-10H,8H2,(H,26,27)
• InChIKey: YPZHHRSWEAPVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.019792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9267368
• LogD (pH = 7.4): 2.9286644
• Log P: 2.9286902
• 摩尔折射率: 100.7543 cm^3
• 极化性: 33.0237 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5