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

• ChemBase编号: 214730
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)OC)C)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)c(C2NCCc3c2cc(OC)c(c3)OC)c(n(c1=O)C)O
• InChI: InChI=1S/C23H25N3O6/c1-25-21(27)19(22(28)26(23(25)29)14-5-7-15(30-2)8-6-14)20-16-12-18(32-4)17(31-3)11-13(16)9-10-24-20/h5-8,11-12,20,24,27H,9-10H2,1-4H3
• InChIKey: LEIRNUNADBUYOW-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-(4-methoxyphenyl)-1-methyl-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-(4-methoxyphenyl)-1-methylpyrimidine-2,4-dione

登记号

• PubChem SID: 164270640
• PubChem CID: 4968131

理论计算性质

• Acid pKa: 5.507192
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.15479143
• LogD (pH = 7.4): 0.33396122
• Log P: 0.3881768
• 摩尔折射率: 126.3647 cm^3
• 极化性: 45.01595 Å^3
• 极化表面积: 100.57 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