2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 312186
• 分子式: C10H17N3O
• 平均质量: 195.26148
• 单一同位素质量: 195.13716218
• SMILES: n1c(cc(nc1CCC)C)NCCO
• Canonical SMILES: CCCc1nc(NCCO)cc(n1)C
• InChI: InChI=1S/C10H17N3O/c1-3-4-9-12-8(2)7-10(13-9)11-5-6-14/h7,14H,3-6H2,1-2H3,(H,11,12,13)
• InChIKey: ABIPLWRKMDPWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethanol
• 别名: 2-[(6-methyl-2-propyl-4-pyrimidinyl)amino]ethanol

登记号

• CAS号: 915914-21-5
• MDL号: MFCD08069044

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06373732
• LogD (pH = 7.4): 1.1966151
• Log P: 1.3157026
• 摩尔折射率: 57.9657 cm^3
• 极化性: 21.191238 Å^3
• 极化表面积: 58.04 Å^2