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

• ChemBase编号: 191933
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)c1c(O)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C17H21N3O5/c1-19-15(21)13(16(22)20(2)17(19)23)14-10-8-12(25-4)11(24-3)7-9(10)5-6-18-14/h7-8,14,18,21H,5-6H2,1-4H3
• InChIKey: WLLSJQXOVNKQEC-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-1,3-dimethyl-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-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164247843
• PubChem CID: 3850561

理论计算性质

• Acid pKa: 5.9688807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2281954
• LogD (pH = 7.4): -0.7556975
• Log P: -0.722815
• 摩尔折射率: 100.1239 cm^3
• 极化性: 34.790417 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3
• 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