1-(4-ethoxyphenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 199389
• 分子式: C20H19N3O6
• 平均质量: 397.38136
• 单一同位素质量: 397.12738534
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)OCC)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1O)C1OCc2c1c(O)c(nc2)C
• InChI: InChI=1S/C20H19N3O6/c1-3-28-13-6-4-12(5-7-13)23-19(26)15(18(25)22-20(23)27)17-14-11(9-29-17)8-21-10(2)16(14)24/h4-8,17,24,26H,3,9H2,1-2H3,(H,22,25,27)
• InChIKey: XGMVGIUOPZECEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxyphenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(4-ethoxyphenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164255299
• PubChem CID: 3718336

理论计算性质

• Acid pKa: 7.1041226
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.93208206
• LogD (pH = 7.4): 0.7431946
• Log P: 1.0941393
• 摩尔折射率: 111.2698 cm^3
• 极化性: 38.903778 Å^3
• 极化表面积: 121.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds