1-(2,5-dimethoxyphenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 191708
• 分子式: C24H25N3O7S
• 平均质量: 499.5362
• 单一同位素质量: 499.14132116
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2c(c3c(cc2CCN1C)OCO3)OC)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=S)[nH]c(=O)c(c1O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1)OC
• InChI: InChI=1S/C24H25N3O7S/c1-26-8-7-12-9-16-20(34-11-33-16)21(32-4)17(12)19(26)18-22(28)25-24(35)27(23(18)29)14-10-13(30-2)5-6-15(14)31-3/h5-6,9-10,19,29H,7-8,11H2,1-4H3,(H,25,28,35)
• InChIKey: ZCGVTLFYNAAWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164247618
• PubChem CID: 3651774

理论计算性质

• Acid pKa: 7.2744417
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.8509529
• LogD (pH = 7.4): 2.309087
• Log P: 2.4536736
• 摩尔折射率: 140.5205 cm^3
• 极化性: 50.866302 Å^3
• 极化表面积: 101.96 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: Zwitterion
• 分类: Derivatives & analogs of Natural Compounds