4-methoxy-6-methyl-5-{6-oxido-2,4-dioxo-1-[4-(propan-2-yl)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: 191075
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)C(C)C)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])c1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H27N3O6/c1-13(2)14-5-7-16(8-6-14)28-24(30)19(23(29)26-25(28)31)20-18-15(9-10-27(20)3)11-17-21(22(18)32-4)34-12-33-17/h5-8,11,13,20,30H,9-10,12H2,1-4H3,(H,26,29,31)
• InChIKey: QARNCIKFDHQLRH-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-[4-(propan-2-yl)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: 5-[1-(4-isopropylphenyl)-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: 164246985
• PubChem CID: 3713873

理论计算性质

• Acid pKa: 7.623538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4445343
• LogD (pH = 7.4): 3.139959
• Log P: 3.2019572
• 摩尔折射率: 155.3612 cm^3
• 极化性: 47.541298 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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