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

• ChemBase编号: 190570
• 分子式: C20H23N3O6S
• 平均质量: 433.47812
• 单一同位素质量: 433.13075647
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(O)n(C)c(=S)n(c2=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O6S/c1-21-6-5-10-7-13-16(29-9-28-13)17(27-4)14(10)11(21)8-12(24)15-18(25)22(2)20(30)23(3)19(15)26/h7,11,25H,5-6,8-9H2,1-4H3
• InChIKey: CPHAHVLHJGLJBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246480
• PubChem CID: 54682355

理论计算性质

• Acid pKa: 5.8562
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5655036
• LogD (pH = 7.4): 0.5386949
• Log P: 0.82343405
• 摩尔折射率: 122.6084 cm^3
• 极化性: 43.697838 Å^3
• 极化表面积: 91.78 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

• 分类: Rare Derivatives of Natural Compounds