2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 754974
• 分子式: C17H21F3N6
• 平均质量: 366.3840496
• 单一同位素质量: 366.17797936
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N6/c1-3-15-21-5-4-13(23-15)11-25-6-8-26(9-7-25)16-22-12(2)10-14(24-16)17(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: AOPVITHHNISJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[(2-ethyl-4-pyrimidinyl)methyl]-1-piperazinyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7900686
• LogD (pH = 7.4): 3.2282288
• Log P: 3.237986
• 摩尔折射率: 93.3462 cm^3
• 极化性: 33.963825 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.73
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5