5-hydroxy-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 188689
• 分子式: C5H6N2O3
• 平均质量: 142.11274
• 单一同位素质量: 142.03784206
• SMILES: [nH]1c(=O)c(c([nH]c1=O)C)O
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1O
• InChI: InChI=1S/C5H6N2O3/c1-2-3(8)4(9)7-5(10)6-2/h8H,1H3,(H2,6,7,9,10)
• InChIKey: CMRSBOGQMSQPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-hydroxy-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-hydroxy-6-methylpyrimidine-2,4(1H,3H)-dione

登记号

• CAS号: 7417-28-9
• MDL号: MFCD03807212
• PubChem SID: 164244599
• PubChem CID: 96369

理论计算性质

• Acid pKa: 8.863622
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9002301
• LogD (pH = 7.4): -0.9146946
• Log P: -0.90004265
• 摩尔折射率: 33.7558 cm^3
• 极化性: 12.181629 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds