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

• ChemBase编号: 487551
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C17H20F3N5/c1-12-4-3-5-14(21-12)11-24-6-8-25(9-7-24)16-22-13(2)10-15(23-16)17(18,19)20/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: TUSFBFQLGREQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.007324
• LogD (pH = 7.4): 2.7708907
• Log P: 2.7983966
• 摩尔折射率: 89.8652 cm^3
• 极化性: 32.971382 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.93
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4