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

• ChemBase编号: 193033
• 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)c1cc(ccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O5/c1-12-5-4-6-14(9-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)7-8-23-19/h4-6,9-11,19,23,26H,7-8H2,1-3H3,(H,24,28)
• InChIKey: QXHNKFJXTHVBAB-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)-6-hydroxy-3-(3-methylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(3-methylphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164248943
• PubChem CID: 3326759

理论计算性质

• Acid pKa: 5.73483
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6681358
• LogD (pH = 7.4): 0.9752807
• Log P: 1.0227451
• 摩尔折射率: 120.046 cm^3
• 极化性: 42.40449 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

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