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

• ChemBase编号: 192385
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: c1(nc(cc(=O)n1C)O)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)n1C
• InChI: InChI=1S/C19H23N3O5S/c1-11-13-8-15(27-4)14(26-3)7-12(13)5-6-22(11)18(25)10-28-19-20-16(23)9-17(24)21(19)2/h7-9,11,23H,5-6,10H2,1-4H3/t11-/m0/s1
• InChIKey: NWVDVOSAQDJSRQ-NSHDSACASA-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-methyl-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-methylpyrimidin-4-one

登记号

• PubChem SID: 164248295
• PubChem CID: 6572368

理论计算性质

• Acid pKa: 7.7168927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8945204
• LogD (pH = 7.4): 1.7263414
• Log P: 1.8971474
• 摩尔折射率: 116.5594 cm^3
• 极化性: 40.839638 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 (2:1)
• 分类: Derivatives & analogs of Natural Compounds