5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-(4-ethoxyphenyl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 193958
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OCC)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(CCc2c1cccc2)C(=O)C)O
• InChI: InChI=1S/C23H23N3O5/c1-3-31-17-10-8-16(9-11-17)26-22(29)19(21(28)24-23(26)30)20-18-7-5-4-6-15(18)12-13-25(20)14(2)27/h4-11,20,28H,3,12-13H2,1-2H3,(H,24,30)
• InChIKey: FDPXMPHMRKRXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-(4-ethoxyphenyl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-(4-ethoxyphenyl)-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249868
• PubChem CID: 3745364

理论计算性质

• Acid pKa: 6.256352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1658573
• LogD (pH = 7.4): 1.0631424
• Log P: 2.2360106
• 摩尔折射率: 122.8561 cm^3
• 极化性: 43.40907 Å^3
• 极化表面积: 99.18 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: Tautomers
• 分类: Derivatives & analogs of Natural Compounds