2-amino-5-(2-hydroxyethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 306451
• 分子式: C7H11N3O2
• 平均质量: 169.18114
• 单一同位素质量: 169.08512661
• SMILES: [nH]1c(=O)c(c(nc1N)C)CCO
• Canonical SMILES: OCCc1c(C)nc([nH]c1=O)N
• InChI: InChI=1S/C7H11N3O2/c1-4-5(2-3-11)6(12)10-7(8)9-4/h11H,2-3H2,1H3,(H3,8,9,10,12)
• InChIKey: OJXFZYFYTJJGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-(2-hydroxyethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-5-(2-hydroxyethyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-amino-5-(2-hydroxyethyl)-6-methylpyrimidin-4(3H)-one

登记号

• CAS号: 6940-45-0
• MDL号: MFCD20502438

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2320906
• LogD (pH = 7.4): -1.1884938
• Log P: -1.1799495
• 摩尔折射率: 44.8544 cm^3
• 极化性: 16.411318 Å^3
• 极化表面积: 87.71 Å^2