4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzamide

• ChemBase编号: 467763
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: c1(nc(cc(n1)C(C)C)c1ccc(C(=O)N)cc1)C(F)(F)F
• Canonical SMILES: CC(c1nc(nc(c1)c1ccc(cc1)C(=O)N)C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N3O/c1-8(2)11-7-12(21-14(20-11)15(16,17)18)9-3-5-10(6-4-9)13(19)22/h3-8H,1-2H3,(H2,19,22)
• InChIKey: RAJMNEPXDAHOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzamide
• IUPAC传统名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]benzamide
• 别名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.197692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8275306
• LogD (pH = 7.4): 3.827531
• Log P: 3.827531
• 摩尔折射率: 75.9924 cm^3
• 极化性: 28.801981 Å^3
• 极化表面积: 68.87 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: 2.22
• LOG S: -3.35
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3