5-[1-(4-bromophenyl)-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: 199730
• 分子式: C22H20BrN3O6
• 平均质量: 502.3147
• 单一同位素质量: 501.05354738
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)Br)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])c1ccc(cc1)Br
• InChI: InChI=1S/C22H20BrN3O6/c1-25-8-7-11-9-14-18(32-10-31-14)19(30-2)15(11)17(25)16-20(27)24-22(29)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,29)
• InChIKey: SWSZBENMAVFENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-bromophenyl)-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-bromophenyl)-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: 164255640
• PubChem CID: 4638366

理论计算性质

• Acid pKa: 7.231322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9849169
• LogD (pH = 7.4): 2.4427137
• Log P: 2.6029987
• 摩尔折射率: 148.7932 cm^3
• 极化性: 45.0047 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds