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

• ChemBase编号: 5085
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1)Cc1ccccc1
• Canonical SMILES: OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)
• InChIKey: SPJAGILXQBHHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968516; 99443908
• PubChem CID: 54929

理论计算性质

JChem

• Acid pKa: 9.948787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71531636
• LogD (pH = 7.4): 0.7141199
• Log P: 0.7153316
• 摩尔折射率: 72.0644 cm^3
• 极化性: 27.862438 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: 0.48
• LOG S: -2.53
• 溶解度: 8.18e-01 g/l

详细说明

DrugBank - DB07437

Drug information: experimental