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

• ChemBase编号: 4527
• 分子式: C13H14N2O4S
• 平均质量: 294.32626
• 单一同位素质量: 294.06742794
• SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1)Sc1ccccc1
• Canonical SMILES: OCCOCn1cc(Sc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
• InChIKey: YWJXYUXIPSIOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-3H-pyrimidine-2,4-dione
• 别名: 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE

登记号

• PubChem SID: 99443343; 160967959
• PubChem CID: 4369475

理论计算性质

JChem

• Acid pKa: 9.467307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77294487
• LogD (pH = 7.4): 0.76932997
• Log P: 0.7729912
• 摩尔折射率: 75.6819 cm^3
• 极化性: 29.092829 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: 1.14
• LOG S: -2.96
• 溶解度: 3.22e-01 g/l

详细说明

DrugBank - DB06872

Drug information: experimental