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

• ChemBase编号: 194573
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2cc(c(cc2CCN1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c1-29-16-10-14-8-9-23-19(15(14)11-17(16)30-2)18-20(26)24-22(28)25(21(18)27)12-13-6-4-3-5-7-13/h3-7,10-11,19,23,26H,8-9,12H2,1-2H3,(H,24,28)
• InChIKey: WAJJGVUUBCYZCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250483
• PubChem CID: 3764793

理论计算性质

• Acid pKa: 6.095327
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2935034
• LogD (pH = 7.4): 0.85314685
• Log P: 0.8824079
• 摩尔折射率: 119.8398 cm^3
• 极化性: 42.495632 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