4-methoxy-6-methyl-5-[1-(naphthalen-1-yl)-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: 200084
• 分子式: C26H23N3O6
• 平均质量: 473.47732
• 单一同位素质量: 473.15868547
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC)[O-])c1c2c(ccc1)cccc2
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])c1cccc2c1cccc2
• InChI: InChI=1S/C26H23N3O6/c1-28-11-10-15-12-18-22(35-13-34-18)23(33-2)19(15)21(28)20-24(30)27-26(32)29(25(20)31)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12,21,31H,10-11,13H2,1-2H3,(H,27,30,32)
• InChIKey: BDIJMHITTWIUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-[1-(naphthalen-1-yl)-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-(naphthalen-1-yl)-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: 164255994
• PubChem CID: 4317362

理论计算性质

• Acid pKa: 7.6459193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1226575
• LogD (pH = 7.4): 2.8684936
• Log P: 2.9204984
• 摩尔折射率: 157.6206 cm^3
• 极化性: 49.55713 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: 2 Tautomers ~ 2:1
• 分类: Derivatives & analogs of Natural Compounds