4,5-dimethyl-6-(piperazin-1-yl)pyrimidine

• ChemBase编号: 309245
• 分子式: C10H16N4
• 平均质量: 192.26084
• 单一同位素质量: 192.13749653
• SMILES: c1(c(c(ncn1)C)C)N1CCNCC1
• Canonical SMILES: Cc1c(ncnc1C)N1CCNCC1
• InChI: InChI=1S/C10H16N4/c1-8-9(2)12-7-13-10(8)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3
• InChIKey: BTJOEBVTPYHQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(piperazin-1-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-(piperazin-1-yl)pyrimidine
• 别名: 4,5-dimethyl-6-(1-piperazinyl)pyrimidine

登记号

• CAS号: 1227465-82-8
• MDL号: MFCD16556119

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.532748
• LogD (pH = 7.4): -0.53991866
• Log P: 0.8611
• 摩尔折射率: 57.8525 cm^3
• 极化性: 21.364614 Å^3
• 极化表面积: 41.05 Å^2