4-(propan-2-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 743301
• 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(C)C)N1CCN(c2nccnc2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C16H19F3N6/c1-11(2)12-9-13(16(17,18)19)23-15(22-12)25-7-5-24(6-8-25)14-10-20-3-4-21-14/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: QGZKUSFSHRJNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-[4-(pyrazin-2-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-2-[4-(2-pyrazinyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3712904
• LogD (pH = 7.4): 3.3724935
• Log P: 3.372509
• 摩尔折射率: 89.0398 cm^3
• 极化性: 31.860754 Å^3
• 极化表面积: 58.04 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: 3.09
• LOG S: -4.41
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4