2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 353600
• 分子式: C16H19F3N6
• 平均质量: 352.3574696
• 单一同位素质量: 352.1623293
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H19F3N6/c1-10-8-13(16(17,18)19)23-15(22-10)25-6-4-24(5-7-25)14-12(3)20-9-11(2)21-14/h8-9H,4-7H2,1-3H3
• InChIKey: HQVPKJCLUBDNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(3,6-dimethyl-2-pyrazinyl)-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): 2.3887196
• LogD (pH = 7.4): 2.391689
• Log P: 2.3917272
• 摩尔折射率: 89.0214 cm^3
• 极化性: 31.721945 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3