3-(4-ethoxyphenyl)-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: 213694
• 分子式: C24H25N3O6S
• 平均质量: 483.5368
• 单一同位素质量: 483.14640654
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)OCC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=S)[nH]c(c(c1=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1)O
• InChI: InChI=1S/C24H25N3O6S/c1-4-31-15-7-5-14(6-8-15)27-23(29)18(22(28)25-24(27)34)19-17-13(9-10-26(19)2)11-16-20(21(17)30-3)33-12-32-16/h5-8,11,19,28H,4,9-10,12H2,1-3H3,(H,25,34)
• InChIKey: BXHGQLZTWMJVST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269604
• PubChem CID: 4868786

理论计算性质

• Acid pKa: 5.7178884
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1378186
• LogD (pH = 7.4): 2.103371
• Log P: 2.362217
• 摩尔折射率: 138.8059 cm^3
• 极化性: 50.162025 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds