2-(piperazin-1-yl)-5-(trifluoromethyl)pyrimidine

• ChemBase编号: 804791
• 分子式: C9H11F3N4
• 平均质量: 232.2056496
• 单一同位素质量: 232.09358103
• SMILES: c1(cnc(nc1)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cnc(nc1)N1CCNCC1)(F)F
• InChI: InChI=1S/C9H11F3N4/c10-9(11,12)7-5-14-8(15-6-7)16-3-1-13-2-4-16/h5-6,13H,1-4H2
• InChIKey: AJPNCKCRSAVLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-5-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(piperazin-1-yl)-5-(trifluoromethyl)pyrimidine
• 别名: 2-(1-PIPERAZINYL)-5-(TRIFLUOROMETHYL)-PYRIMIDINE

登记号

• CAS号: 745066-18-6

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7337283
• LogD (pH = 7.4): -0.12438832
• Log P: 1.1784855
• 摩尔折射率: 53.826 cm^3
• 极化性: 19.09647 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%