5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 193454
• 分子式: C25H29N3O7
• 平均质量: 483.51366
• 单一同位素质量: 483.20055028
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCc1cc(c(cc1)OC)OC)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C25H29N3O7/c1-32-17-6-5-14(11-18(17)33-2)8-10-28-24(30)21(23(29)27-25(28)31)22-16-13-20(35-4)19(34-3)12-15(16)7-9-26-22/h5-6,11-13,22,26,30H,7-10H2,1-4H3,(H,27,29,31)
• InChIKey: DFNCNXIRUQWMTA-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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249364
• PubChem CID: 3347135

理论计算性质

• Acid pKa: 5.8973618
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.23154527
• LogD (pH = 7.4): 0.6362349
• Log P: 0.6825087
• 摩尔折射率: 137.5212 cm^3
• 极化性: 49.408974 Å^3
• 极化表面积: 118.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Zwitterion
• 分类: Derivatives & analogs of Natural Compounds