5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-benzyl-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 202130
• 分子式: C24H25N3O6
• 平均质量: 451.4718
• 单一同位素质量: 451.17433554
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)Cc1ccccc1)C1N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1c(O)[nH]c(=O)n(c1=O)Cc1ccccc1)C(=O)C
• InChI: InChI=1S/C24H25N3O6/c1-14(28)26-10-9-16-11-18(32-2)19(33-3)12-17(16)21(26)20-22(29)25-24(31)27(23(20)30)13-15-7-5-4-6-8-15/h4-8,11-12,21,29H,9-10,13H2,1-3H3,(H,25,31)
• InChIKey: KDXUQNKGABCJBX-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-benzyl-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-3-benzyl-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164258040
• PubChem CID: 4585343

理论计算性质

• Acid pKa: 6.690573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7609171
• LogD (pH = 7.4): 1.0017079
• Log P: 1.7880461
• 摩尔折射率: 129.4057 cm^3
• 极化性: 45.965218 Å^3
• 极化表面积: 108.41 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

• 分类: Derivatives & analogs of Natural Compounds