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

• ChemBase编号: 193055
• 分子式: C21H20ClN3O5
• 平均质量: 429.8536
• 单一同位素质量: 429.10914844
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2cc(c(cc2CCN1)OC)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O5/c1-29-15-9-11-7-8-23-18(12(11)10-16(15)30-2)17-19(26)24-21(28)25(20(17)27)14-6-4-3-5-13(14)22/h3-6,9-10,18,23,26H,7-8H2,1-2H3,(H,24,28)
• InChIKey: ZSWVUCXEKNTKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-(2-chlorophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164248965
• PubChem CID: 3759339

理论计算性质

• Acid pKa: 5.7001357
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7490276
• LogD (pH = 7.4): 0.9420193
• Log P: 1.0399244
• 摩尔折射率: 119.8096 cm^3
• 极化性: 42.56932 Å^3
• 极化表面积: 100.13 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

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