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

• ChemBase编号: 186291
• 分子式: C22H21N3O6
• 平均质量: 423.41864
• 单一同位素质量: 423.14303541
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccccc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])c1ccccc1
• InChI: InChI=1S/C22H21N3O6/c1-24-9-8-12-10-14-18(31-11-30-14)19(29-2)15(12)17(24)16-20(26)23-22(28)25(21(16)27)13-6-4-3-5-7-13/h3-7,10,17,27H,8-9,11H2,1-2H3,(H,23,26,28)
• InChIKey: SKGPXAHDBSIOCM-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-phenyl-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-phenyl-3H-pyrimidin-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

登记号

• PubChem SID: 164242201
• PubChem CID: 3734154

理论计算性质

• Acid pKa: 7.54082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2017714
• LogD (pH = 7.4): 1.8228827
• Log P: 1.9068623
• 摩尔折射率: 141.1704 cm^3
• 极化性: 42.120594 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: true

分子性质

产品相关信息

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