4-(4-chlorophenyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}butanamide

• ChemBase编号: 757501
• 分子式: C17H17ClF3N3O
• 平均质量: 371.7845896
• 单一同位素质量: 371.10122452
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CCCc1ccc(Cl)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C(F)(F)F)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClF3N3O/c1-11-9-14(17(19,20)21)24-15(23-11)10-22-16(25)4-2-3-12-5-7-13(18)8-6-12/h5-9H,2-4,10H2,1H3,(H,22,25)
• InChIKey: JVWOXGMESXMQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.090247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.199517
• LogD (pH = 7.4): 4.199444
• Log P: 4.199525
• 摩尔折射率: 89.0721 cm^3
• 极化性: 33.33259 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.87
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7