ethyl 2-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}acetate

• ChemBase编号: 626581
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c1-4-24-12(23)9-21-5-7-22(8-6-21)13-10(2)11(3)19-14(20-13)15(16,17)18/h4-9H2,1-3H3
• InChIKey: GBSCUJAULRNMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}acetate
• IUPAC传统名: ethyl 2-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}acetate
• 别名: ethyl {4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}acetate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7990572
• LogD (pH = 7.4): 2.9339142
• Log P: 2.935935
• 摩尔折射率: 84.3841 cm^3
• 极化性: 30.735054 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.36
• LOG S: -2.73
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5