1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 511368
• 分子式: C13H17F3N4OS
• 平均质量: 334.3604896
• 单一同位素质量: 334.10751684
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N4OS/c1-9-7-10(13(14,15)16)18-12(17-9)20-5-3-19(4-6-20)11(21)8-22-2/h7H,3-6,8H2,1-2H3
• InChIKey: FUNHNBQUGVQOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 4-methyl-2-{4-[(methylthio)acetyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9167798
• LogD (pH = 7.4): 1.9191921
• Log P: 1.9192228
• 摩尔折射率: 80.0916 cm^3
• 极化性: 29.121216 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.44
• LOG S: -3.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4