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

• ChemBase编号: 190747
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: c1(c(n(c(=O)[nH]c1=O)C)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])C
• InChI: InChI=1S/C17H19N3O6/c1-19-5-4-8-6-9-13(26-7-25-9)14(24-3)10(8)12(19)11-15(21)18-17(23)20(2)16(11)22/h6,12,22H,4-5,7H2,1-3H3,(H,18,21,23)
• InChIKey: ONFNURHXJYKMHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246657
• PubChem CID: 3808962

理论计算性质

• Acid pKa: 7.299961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.67485255
• LogD (pH = 7.4): -0.5960761
• Log P: -0.4301337
• 摩尔折射率: 121.3928 cm^3
• 极化性: 34.459003 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

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