3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate hydrochloride

• ChemBase编号: 165657
• 分子式: C26H28ClN3O6
• 平均质量: 513.97002
• 单一同位素质量: 513.16666331
• SMILES: c1(c(c(c(c(n1)C)C(=O)OCCN(Cc1ccccc1)C)c1cccc(c1)[N+](=O)[O-])C(=O)OC)C.Cl
• Canonical SMILES: COC(=O)c1c(C)nc(c(c1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN(Cc1ccccc1)C)C.Cl
• InChI: InChI=1S/C26H27N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15H,13-14,16H2,1-4H3;1H
• InChIKey: PTHKWJBMEAIYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate hydrochloride
• IUPAC传统名: 3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate hydrochloride
• 别名: 2,6-Dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 2-[Methyl(phenylmethyl)amino]ethyl Ester Hydrochloride; Dehydro Nicardipine Hydrochloride

登记号

• CAS号: 59875-58-0
• PubChem SID: 162259790
• PubChem CID: 12609737

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.70793
• LogD (pH = 7.4): 3.5095801
• Log P: 4.3555946
• 摩尔折射率: 132.2273 cm^3
• 极化性: 51.26372 Å^3
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 154-156°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D229780

A pyridine metabolite M-5 of Nicardipine.

参考文献

• Triggle, A., et al.: J. Med. Chem., 23, 1442 (1980)
• Freedman, D., et al.: Drugs, 34, 578 (1980)
• Guengerich, F., et al.: Xenobiotica, 25, 689 (1980)
• Schleifer, K., et al.: Pharmazie, 54, 804 (1980)