6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 2232
• 分子式: C9H14N2O4
• 平均质量: 214.21846
• 单一同位素质量: 214.09535694
• SMILES: Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O
• Canonical SMILES: OCC(Cc1[nH]c(=O)[nH]c(=O)c1C)CO
• InChI: InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
• InChIKey: CLCPDSJUXHDRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: @6-(dihydroxy-isobutyl)-thymine
• 别名: 6-(Dihydroxy-Isobutyl)-Thymine

登记号

• PubChem SID: 160965685; 46505570
• PubChem CID: 1855

理论计算性质

JChem

• Acid pKa: 10.001632
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.7574179
• LogD (pH = 7.4): -1.7584774
• Log P: -1.7574044
• 摩尔折射率: 53.5007 cm^3
• 极化性: 20.126404 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.01
• LOG S: -1.4
• 溶解度: 8.62e+00 g/l

详细说明

DrugBank - DB02500

Drug information: experimental