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

• ChemBase编号: 193170
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OCC)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cc(OC)c(c2)OC)O
• InChI: InChI=1S/C23H25N3O6/c1-4-32-15-7-5-14(6-8-15)26-22(28)19(21(27)25-23(26)29)20-16-12-18(31-3)17(30-2)11-13(16)9-10-24-20/h5-8,11-12,20,24,27H,4,9-10H2,1-3H3,(H,25,29)
• InChIKey: GSVXWGPGZDCDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-(4-ethoxyphenyl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-(4-ethoxyphenyl)-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249080
• PubChem CID: 3815925

理论计算性质

• Acid pKa: 5.5156336
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.29054323
• LogD (pH = 7.4): 0.4736881
• Log P: 0.52789325
• 摩尔折射率: 126.2166 cm^3
• 极化性: 45.01583 Å^3
• 极化表面积: 109.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Zwitterion
• 分类: Derivatives & analogs of Natural Compounds