N-{3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}acetamide

• ChemBase编号: 391202
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: n1c(nc(c(c1c1cc(NC(=O)C)ccc1)C)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c1-8-9(2)19-14(15(16,17)18)21-13(8)11-5-4-6-12(7-11)20-10(3)22/h4-7H,1-3H3,(H,20,22)
• InChIKey: CYPICUFFGMMGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}acetamide
• 别名: N-{3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.12276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6941464
• LogD (pH = 7.4): 3.6941464
• Log P: 3.6941466
• 摩尔折射率: 77.6168 cm^3
• 极化性: 28.922573 Å^3
• 极化表面积: 54.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.7
• 极化表面积: 54.88 Å^2