6-(3-hydroxypropyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 3759
• 分子式: C8H12N2O3
• 平均质量: 184.19248
• 单一同位素质量: 184.08479225
• SMILES: Cc1c(CCCO)[nH]c(=O)[nH]c1=O
• Canonical SMILES: OCCCc1[nH]c(=O)[nH]c(=O)c1C
• InChI: InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
• InChIKey: OIEJBPVNLZZLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxypropyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: @6-hydroxypropylthymine
• 别名: 6-Hydroxypropylthymine

登记号

• PubChem SID: 160967197; 46508080
• PubChem CID: 1865

理论计算性质

JChem

• Acid pKa: 10.289043
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7272623
• LogD (pH = 7.4): -0.7278093
• Log P: -0.72725534
• 摩尔折射率: 47.1992 cm^3
• 极化性: 17.62144 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.4
• LOG S: -1.47
• 溶解度: 6.20e+00 g/l

详细说明

DrugBank - DB04139

Drug information: experimental