2,5-dimethyl-3-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}pyrazine

• ChemBase编号: 607880
• 分子式: C15H17F3N6
• 平均质量: 338.3308896
• 单一同位素质量: 338.14667923
• SMILES: n1c(C(F)(F)F)nccc1N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N6/c1-10-9-20-11(2)13(21-10)24-7-5-23(6-8-24)12-3-4-19-14(22-12)15(16,17)18/h3-4,9H,5-8H2,1-2H3
• InChIKey: MURDKARDXVNEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}pyrazine
• 别名: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.831504
• LogD (pH = 7.4): 2.832106
• Log P: 2.8321137
• 摩尔折射率: 84.8303 cm^3
• 极化性: 29.981476 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: 1.27
• LOG S: -3.97
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3