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

• ChemBase编号: 194602
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)CCCC)C1c2c(CCN1)cccc2
• Canonical SMILES: CCCCc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cccc2)O
• InChI: InChI=1S/C23H25N3O3/c1-2-3-6-15-9-11-17(12-10-15)26-22(28)19(21(27)25-23(26)29)20-18-8-5-4-7-16(18)13-14-24-20/h4-5,7-12,20,24,27H,2-3,6,13-14H2,1H3,(H,25,29)
• InChIKey: OPPXDMLCUASQAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250512
• PubChem CID: 3833715

理论计算性质

• Acid pKa: 5.8546143
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1631541
• LogD (pH = 7.4): 2.5538046
• Log P: 2.5898347
• 摩尔折射率: 120.9226 cm^3
• 极化性: 42.863598 Å^3
• 极化表面积: 81.67 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