1-(2,3-dihydroxypropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 307764
• 分子式: C9H14N2O3
• 平均质量: 198.21906
• 单一同位素质量: 198.10044232
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(O)CO
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(CO)O
• InChI: InChI=1S/C9H14N2O3/c1-6-3-7(2)11(9(14)10-6)4-8(13)5-12/h3,8,12-13H,4-5H2,1-2H3
• InChIKey: JSVRIEDMQNZBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydroxypropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2(1H)-one

登记号

• CAS号: 88544-94-9
• MDL号: MFCD08691664

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2850199
• LogD (pH = 7.4): -1.2850196
• Log P: -1.2850195
• 摩尔折射率: 52.5259 cm^3
• 极化性: 19.575327 Å^3
• 极化表面积: 73.13 Å^2