3,5-diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 179867
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: C1(=C(NC(=C(C1c1c(OC)cccc1)C(=O)OCC)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1OC)C(=O)OCC)C
• InChI: InChI=1S/C20H25NO5/c1-6-25-19(22)16-12(3)21-13(4)17(20(23)26-7-2)18(16)14-10-8-9-11-15(14)24-5/h8-11,18,21H,6-7H2,1-5H3
• InChIKey: CKXAAXUYRZNYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: REV-2686

登记号

• PubChem SID: 164235777
• PubChem CID: 989165

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1874673
• LogD (pH = 7.4): 2.427351
• Log P: 2.4314547
• 摩尔折射率: 100.8004 cm^3
• 极化性: 38.249355 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Calcium antagonist

产品相关信息

• 应用领域: Cardiant,; Vasodilator

参考文献

• Scholz GH,Vieweg S,Uhlig M,Thormann M,Klossek P,Goldmann S,Hofmann HJ (1997) Inhibition of thyroid hormone uptake by calcium antagonists of the dihydropyridine class.
• Journal of medicinal chemistry 40, 1530-8