1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 5524
• 分子式: C14H16N2O4S
• 平均质量: 308.35284
• 单一同位素质量: 308.083078
• SMILES: n1(c(=O)[nH]c(=O)c(c1Sc1ccccc1)C)COCCO
• Canonical SMILES: OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
• InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

登记号

• PubChem SID: 99444363; 160968952
• PubChem CID: 64993

理论计算性质

JChem

• Acid pKa: 9.88667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.55133
• LogD (pH = 7.4): 1.5499499
• Log P: 1.5513476
• 摩尔折射率: 89.3501 cm^3
• 极化性: 30.918684 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -2.8
• 溶解度: 4.87e-01 g/l

详细说明

DrugBank - DB07892

Drug information: experimental