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

• ChemBase编号: 193348
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: n1(c(nc(cc1=O)O)SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)c1c(C)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)cc(=O)n1c1ccccc1C
• InChI: InChI=1S/C25H27N3O5S/c1-15-7-5-6-8-19(15)28-23(30)13-22(29)26-25(28)34-14-24(31)27-10-9-17-11-20(32-3)21(33-4)12-18(17)16(27)2/h5-8,11-13,16,29H,9-10,14H2,1-4H3/t16-/m0/s1
• InChIKey: JVYXTOINDJVEKP-INIZCTEOSA-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-(2-methylphenyl)-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-(2-methylphenyl)pyrimidin-4-one

登记号

• PubChem SID: 164249258
• PubChem CID: 6575261

理论计算性质

• Acid pKa: 7.4239035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0633845
• LogD (pH = 7.4): 3.7794058
• Log P: 4.068527
• 摩尔折射率: 141.3782 cm^3
• 极化性: 50.302265 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 5
• 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