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

• ChemBase编号: 202111
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC)[O-])c1c(cc(cc1C)C)C
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])c1c(C)cc(cc1C)C
• InChI: InChI=1S/C25H27N3O6/c1-12-8-13(2)19(14(3)9-12)28-24(30)18(23(29)26-25(28)31)20-17-15(6-7-27(20)4)10-16-21(22(17)32-5)34-11-33-16/h8-10,20,30H,6-7,11H2,1-5H3,(H,26,29,31)
• InChIKey: DFMWUVYQRFRFQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258021
• PubChem CID: 3788556

理论计算性质

• Acid pKa: 7.6544647
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7228138
• LogD (pH = 7.4): 3.448979
• Log P: 3.5024471
• 摩尔折射率: 156.294 cm^3
• 极化性: 47.39477 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 2
• 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