2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 22201
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1c(nc(nc1C)N1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C12H20N4O/c1-10-9-11(2)14-12(13-10)16-5-3-15(4-6-16)7-8-17/h9,17H,3-8H2,1-2H3
• InChIKey: FCZJTGYESJVGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]ethanol
• 别名: 1-(4,6-Dimethylpyrimidin-2-yl)-4-(2-hydroxyethyl)piperazine; 1-(2-Hydroxyethyl)-4-(4,6-dimethyl-pyrimidin-2-yl)piperazine

登记号

• MDL号: MFCD09027747
• PubChem SID: 160985508
• PubChem CID: 26597573

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3818766
• LogD (pH = 7.4): 0.0711747
• Log P: 0.25632325
• 摩尔折射率: 68.6223 cm^3
• 极化性: 25.67581 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 63-65°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false