ethyl 4-(2-chlorophenyl)-6-methyl-2-(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-5-{[(2H4)pyridin-2-yl]carbamoyl}-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 174683
• 分子式: C34H29ClN6O3
• 平均质量: 605.08546
• 单一同位素质量: 604.1989665
• SMILES: n1ccc2c(c1)nc(n2c1ccc(cc1)C1=C(C(C(=C(N1)C)C(=O)Nc1ncccc1)c1c(cccc1)Cl)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1=C(NC(=C(C1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1c(C)nc2c1ccnc2
• InChI: InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)
• InChIKey: ODRYSCQFUGFOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-chlorophenyl)-6-methyl-2-(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-5-{[(^2H₄)pyridin-2-yl]carbamoyl}-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-(2-chlorophenyl)-6-methyl-2-(4-{2-methylimidazo[4,5-c]pyridin-1-yl}phenyl)-5-{[(^2H₄)pyridin-2-yl]carbamoyl}-1,4-dihydropyridine-3-carboxylate
• 别名: 4-(2-Chlorophenyl)-1,4-dihydro-6-methyl-2-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-5-[(2-pyridinylamino-d4)carbonyl]-3-pyridinecarboxylic Acid Ethyl Ester; UK 74505-d4; rac-Modipafant-d4

登记号

• PubChem SID: 164230593
• PubChem CID: 71750755

理论计算性质

• Acid pKa: 12.035509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8371847
• LogD (pH = 7.4): 3.8569348
• Log P: 3.8572
• 摩尔折射率: 182.1101 cm^3
• 极化性: 66.34418 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M482802

Labelled Modipafant (M482800). Modipafant is a novel and selective PAF antagonist with potent and prolonged oral activity.

参考文献

• Pons, F., et al.: Br. J. Pharmacol., 109, 234 (1993)
• Jezequel, S.G., et al.: Xenobiotica, 26, 963 (1993)