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

• ChemBase编号: 194006
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)CC)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)c1ccc(cc1)CC
• InChI: InChI=1S/C23H25N3O5/c1-4-13-5-7-15(8-6-13)26-22(28)19(21(27)25-23(26)29)20-16-12-18(31-3)17(30-2)11-14(16)9-10-24-20/h5-8,11-12,20,24,27H,4,9-10H2,1-3H3,(H,25,29)
• InChIKey: WRVFUZUNWYBQFO-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-ethylphenyl)-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-ethylphenyl)-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249916
• PubChem CID: 4640101

理论计算性质

• Acid pKa: 5.687373
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1001749
• LogD (pH = 7.4): 1.3773347
• Log P: 1.427018
• 摩尔折射率: 124.647 cm^3
• 极化性: 44.239597 Å^3
• 极化表面积: 100.13 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