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

• ChemBase编号: 214135
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: n1(c(=O)c(c([nH]c1=S)O)C1c2c(c3c(cc2CCN1C)OCO3)OC)c1c(cc(cc1C)C)C
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1c(O)[nH]c(=S)n(c1=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C25H27N3O5S/c1-12-8-13(2)19(14(3)9-12)28-24(30)18(23(29)26-25(28)34)20-17-15(6-7-27(20)4)10-16-21(22(17)31-5)33-11-32-16/h8-10,20,29H,6-7,11H2,1-5H3,(H,26,34)
• InChIKey: BTQZGEFSBHQAAR-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}-2-sulfanylidene-3-(2,4,6-trimethylphenyl)-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}-2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1H-pyrimidin-4-one

登记号

• PubChem SID: 164270045
• PubChem CID: 4869518

理论计算性质

• Acid pKa: 7.247598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5254252
• LogD (pH = 7.4): 3.7142649
• Log P: 3.9001403
• 摩尔折射率: 142.7177 cm^3
• 极化性: 51.081165 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 2
• 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