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

• ChemBase编号: 203135
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c1(c(n(c(=S)[nH]c1=O)CCc1ccccc1)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)CCc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C24H25N3O5S/c1-26-10-9-15-12-16-20(32-13-31-16)21(30-2)17(15)19(26)18-22(28)25-24(33)27(23(18)29)11-8-14-6-4-3-5-7-14/h3-7,12,19,29H,8-11,13H2,1-2H3,(H,25,28,33)
• InChIKey: ABCHSLZINAHDJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259045
• PubChem CID: 3838421

理论计算性质

• Acid pKa: 7.342829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3521862
• LogD (pH = 7.4): 2.7516282
• Log P: 2.8896973
• 摩尔折射率: 137.1841 cm^3
• 极化性: 49.479855 Å^3
• 极化表面积: 83.5 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

• 简要说明: Rotamers (2:1)
• 分类: Derivatives & analogs of Natural Compounds