1-(3,5-dimethylphenyl)-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: 202657
• 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)c1cc(cc(c1)C)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1c(=O)[nH]c(=S)n(c1O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H25N3O5S/c1-12-7-13(2)9-15(8-12)27-23(29)18(22(28)25-24(27)33)19-17-14(5-6-26(19)3)10-16-20(21(17)30-4)32-11-31-16/h7-10,19,29H,5-6,11H2,1-4H3,(H,25,28,33)
• InChIKey: MYDLFEGBHZPJQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258567
• PubChem CID: 4269664

理论计算性质

• Acid pKa: 7.3581734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0821614
• LogD (pH = 7.4): 3.696097
• Log P: 3.807928
• 摩尔折射率: 137.6765 cm^3
• 极化性: 49.319176 Å^3
• 极化表面积: 83.5 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: Rotamers (2:1)
• 分类: Derivatives & analogs of Natural Compounds