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

• ChemBase编号: 186737
• 分子式: C23H23N3O5S
• 平均质量: 453.51082
• 单一同位素质量: 453.13584185
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccc(cc1)C)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])c1ccc(cc1)C
• InChI: InChI=1S/C23H23N3O5S/c1-12-4-6-14(7-5-12)26-22(28)17(21(27)24-23(26)32)18-16-13(8-9-25(18)2)10-15-19(20(16)29-3)31-11-30-15/h4-7,10,18,28H,8-9,11H2,1-3H3,(H,24,27,32)
• InChIKey: QFJYIXAGLKQZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-[1-(4-methylphenyl)-6-oxido-4-oxo-2-sulfanylidene-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-[1-(4-methylphenyl)-6-oxido-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

登记号

• PubChem SID: 164242647
• PubChem CID: 3768130

理论计算性质

• Acid pKa: 7.3498974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5815585
• LogD (pH = 7.4): 3.1757705
• Log P: 3.2915366
• 摩尔折射率: 154.2025 cm^3
• 极化性: 47.201466 Å^3
• 极化表面积: 87.53 Å^2
• 可自由旋转的化学键: 3
• 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