2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-5-ethyl-6-hydroxy-3,4-dihydropyrimidin-4-one

• ChemBase编号: 198538
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)c(c(=O)[nH]1)CC
• InChI: InChI=1S/C20H25N3O5S/c1-5-13-18(25)21-20(22-19(13)26)29-10-17(24)23-7-6-12-8-15(27-3)16(28-4)9-14(12)11(23)2/h8-9,11H,5-7,10H2,1-4H3,(H2,21,22,25,26)/t11-/m0/s1
• InChIKey: WQLAGMMDTNEVTH-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)-5-ethyl-6-hydroxy-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)-5-ethyl-6-hydroxy-3H-pyrimidin-4-one

登记号

• PubChem SID: 164254448
• PubChem CID: 6576116

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.6425924
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5104754
• LogD (pH = 7.4): 2.3171847
• Log P: 2.5135906
• 摩尔折射率: 120.6208 cm^3
• 极化性: 42.67162 Å^3
• 极化表面积: 100.46 Å^2

分子性质

产品相关信息

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds