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

• ChemBase编号: 194194
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2cc(c(cc2CCN1)OC)OC)c1cc(c(cc1)C)C
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)c1c(O)[nH]c(=O)n(c1=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H25N3O5/c1-12-5-6-15(9-13(12)2)26-22(28)19(21(27)25-23(26)29)20-16-11-18(31-4)17(30-3)10-14(16)7-8-24-20/h5-6,9-11,20,24,27H,7-8H2,1-4H3,(H,25,29)
• InChIKey: BLJQLNMFTUTWAG-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164250104
• PubChem CID: 5131004

理论计算性质

• Acid pKa: 5.7891393
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1950291
• LogD (pH = 7.4): 1.5351224
• Log P: 1.581406
• 摩尔折射率: 125.0872 cm^3
• 极化性: 44.164825 Å^3
• 极化表面积: 100.13 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