5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 5086
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1O)Cc1cccc(c1)OCc1ccccc1
• Canonical SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1O)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
• InChIKey: CAWXCABXSPTFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione
• 别名: 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE

登记号

• PubChem SID: 160968517; 99443910
• PubChem CID: 5287741

理论计算性质

JChem

• Acid pKa: 6.2442565
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.346182
• LogD (pH = 7.4): 1.2337443
• Log P: 2.4181151
• 摩尔折射率: 114.4187 cm^3
• 极化性: 40.590534 Å^3
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.73
• LOG S: -4.51
• 溶解度: 1.22e-02 g/l

详细说明

DrugBank - DB07439

Drug information: experimental