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

• ChemBase编号: 194280
• 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)CCc1ccccc1)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-30-17-12-15-8-10-24-20(16(15)13-18(17)31-2)19-21(27)25-23(29)26(22(19)28)11-9-14-6-4-3-5-7-14/h3-7,12-13,20,24,27H,8-11H2,1-2H3,(H,25,29)
• InChIKey: QFFQAYQQNZVEGK-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-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164250190
• PubChem CID: 4668620

理论计算性质

• Acid pKa: 6.122192
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.58613384
• LogD (pH = 7.4): 1.1650143
• Log P: 1.193235
• 摩尔折射率: 124.5948 cm^3
• 极化性: 44.334244 Å^3
• 极化表面积: 100.13 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

• 分类: Derivatives & analogs of Natural Compounds