2,6-dihydroxy-3-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 80200
• 分子式: C5H6N2O3
• 平均质量: 142.11274
• 单一同位素质量: 142.03784206
• SMILES: n1c(n(C)c(=O)cc1O)O
• Canonical SMILES: Cn1c(O)nc(cc1=O)O
• InChI: InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,8H,1H3,(H,6,10)
• InChIKey: LIEBUXGPRGTSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-3-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dihydroxy-3-methylpyrimidin-4-one
• 别名: 2,6-dihydroxy-3-methyl-3,4-dihydropyrimidin-4-one

登记号

• MDL号: MFCD00829288
• PubChem SID: 162067320
• PubChem CID: 736435

理论计算性质

• Acid pKa: 5.776797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13799676
• LogD (pH = 7.4): -1.5808097
• Log P: 0.32397076
• 摩尔折射率: 42.6662 cm^3
• 极化性: 12.142711 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true