2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 310660
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(nc(N2CCNCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCNCC1
• InChI: InChI=1S/C15H18N4O/c1-11-10-14(19-8-6-16-7-9-19)18-15(17-11)12-4-2-3-5-13(12)20/h2-5,10,16,20H,6-9H2,1H3
• InChIKey: LSBFDECOGCIELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol
• 别名: 2-(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)phenol

登记号

• CAS号: 330982-03-1
• MDL号: MFCD00298493

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51132226
• LogD (pH = 7.4): 1.1403433
• Log P: 1.2798347
• 摩尔折射率: 90.2033 cm^3
• 极化性: 30.48606 Å^3
• 极化表面积: 61.28 Å^2