2-methyl-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 34523
• 分子式: C10H13F3N4
• 平均质量: 246.2322296
• 单一同位素质量: 246.1092311
• SMILES: c1(nc(nc(c1)N1CCNCC1)C)C(F)(F)F
• Canonical SMILES: Cc1nc(cc(n1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C10H13F3N4/c1-7-15-8(10(11,12)13)6-9(16-7)17-4-2-14-3-5-17/h6,14H,2-5H2,1H3
• InChIKey: KKOCPUHZKUYMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-methyl-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• 别名: 2-Methyl-4-piperazin-1-yl-6-(trifluoromethyl)-pyrimidine; 2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine

登记号

• CAS号: 893752-50-6
• MDL号: MFCD07365354
• PubChem SID: 160997830
• PubChem CID: 4778294

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.938307
• LogD (pH = 7.4): 0.7012882
• Log P: 2.068325
• 摩尔折射率: 58.4459 cm^3
• 极化性: 20.82379 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false