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

• ChemBase编号: 201010
• 分子式: C23H23N3O5S
• 平均质量: 453.51082
• 单一同位素质量: 453.13584185
• SMILES: c1(c(n(c(=S)n(c1=O)c1ccccc1)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)n(C)c(=S)n(c2=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C23H23N3O5S/c1-24-10-9-13-11-15-19(31-12-30-15)20(29-3)16(13)18(24)17-21(27)25(2)23(32)26(22(17)28)14-7-5-4-6-8-14/h4-8,11,18,27H,9-10,12H2,1-3H3
• InChIKey: NYSSJIXHAUREOI-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-methyl-3-phenyl-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-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one

登记号

• PubChem SID: 164256920
• PubChem CID: 3769389

理论计算性质

• Acid pKa: 7.3157854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1006148
• LogD (pH = 7.4): 2.263128
• Log P: 2.421715
• 摩尔折射率: 132.4908 cm^3
• 极化性: 47.63199 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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