2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 193513
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c1(n(c(=O)cc(n1)O)c1ccccc1)SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)cc(=O)n1c1ccccc1
• InChI: InChI=1S/C24H25N3O5S/c1-15-18-12-20(32-3)19(31-2)11-16(18)9-10-26(15)23(30)14-33-24-25-21(28)13-22(29)27(24)17-7-5-4-6-8-17/h4-8,11-13,15,28H,9-10,14H2,1-3H3/t15-/m0/s1
• InChIKey: HQVCZOAITORHHG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3-phenylpyrimidin-4-one

登记号

• PubChem SID: 164249423
• PubChem CID: 6575315

理论计算性质

• Acid pKa: 7.3599896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5491536
• LogD (pH = 7.4): 3.2337508
• Log P: 3.555106
• 摩尔折射率: 136.337 cm^3
• 极化性: 48.540432 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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