5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 193959
• 分子式: C23H22ClN3O5S
• 平均质量: 487.95588
• 单一同位素质量: 487.0968695
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)Cl)C1N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1c(O)[nH]c(=S)n(c1=O)c1ccc(cc1)Cl)C(=O)C
• InChI: InChI=1S/C23H22ClN3O5S/c1-12(28)26-9-8-13-10-17(31-2)18(32-3)11-16(13)20(26)19-21(29)25-23(33)27(22(19)30)15-6-4-14(24)5-7-15/h4-7,10-11,20,29H,8-9H2,1-3H3,(H,25,33)
• InChIKey: YNRLFYJBBOOPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-3-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164249869
• PubChem CID: 3841018

理论计算性质

• Acid pKa: 6.3662267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.15992
• LogD (pH = 7.4): 2.1098404
• Log P: 3.2154458
• 摩尔折射率: 137.3664 cm^3
• 极化性: 49.34024 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds