5-[1-(4-ethylphenyl)-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase编号: 186726
• 分子式: C24H25N3O6
• 平均质量: 451.4718
• 单一同位素质量: 451.17433554
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)CC)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: CCc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1[O-])C1[NH+](C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C24H25N3O6/c1-4-13-5-7-15(8-6-13)27-23(29)18(22(28)25-24(27)30)19-17-14(9-10-26(19)2)11-16-20(21(17)31-3)33-12-32-16/h5-8,11,19,29H,4,9-10,12H2,1-3H3,(H,25,28,30)
• InChIKey: AYVREQKEHNQJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-ethylphenyl)-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC传统名: 5-[1-(4-ethylphenyl)-6-oxido-2,4-dioxo-3H-pyrimidin-5-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

登记号

• PubChem SID: 164242636
• PubChem CID: 3828173

理论计算性质

• Acid pKa: 7.6019535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1546416
• LogD (pH = 7.4): 2.8334708
• Log P: 2.900826
• 摩尔折射率: 150.8126 cm^3
• 极化性: 45.70887 Å^3
• 极化表面积: 104.6 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

• 简要说明: Tautomers/Diastereomers
• 分类: Derivatives & analogs of Natural Compounds