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

• ChemBase编号: 194687
• 分子式: C20H19N3O6
• 平均质量: 397.38136
• 单一同位素质量: 397.12738534
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(c(ncc2CO1)C)O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]c(=O)c(c1O)C1OCc2c1c(O)c(nc2)C
• InChI: InChI=1S/C20H19N3O6/c1-10-16(24)14-12(7-21-10)9-29-17(14)15-18(25)22-20(27)23(19(15)26)8-11-3-5-13(28-2)6-4-11/h3-7,17,24,26H,8-9H2,1-2H3,(H,22,25,27)
• InChIKey: UNRHPRGHKYKQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250597
• PubChem CID: 4219144

理论计算性质

• Acid pKa: 6.361915
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.56072426
• LogD (pH = 7.4): -0.25278154
• Log P: 0.6161058
• 摩尔折射率: 111.3562 cm^3
• 极化性: 38.918236 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