6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-phenylbutan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 215018
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(CCc1ccccc1)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)[nH]c(=O)n(c2=O)C(CCc2ccccc2)C)C)cc2c1OCO2
• InChI: InChI=1S/C26H29N3O6/c1-15(9-10-16-7-5-4-6-8-16)29-25(31)20(24(30)27-26(29)32)21-19-17(11-12-28(21)2)13-18-22(23(19)33-3)35-14-34-18/h4-8,13,15,21,30H,9-12,14H2,1-3H3,(H,27,32)
• InChIKey: QFNGFUUGROOADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-phenylbutan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-phenylbutan-2-yl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270928
• PubChem CID: 16405668

理论计算性质

• Acid pKa: 7.266009
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.296092
• LogD (pH = 7.4): 2.4801621
• Log P: 2.6479993
• 摩尔折射率: 138.213 cm^3
• 极化性: 49.81973 Å^3
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 6
• 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