3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 105240
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc1ccccc1)C
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc1ccccc1)C
• InChI: InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
• InChIKey: DHCNAWNKZMNTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: PCA-4248; PCA-4248; METHYL-2-(PHENYLTHIO)ETHYL-1,4-DIHYDRO-2,4,6-TRIMETHYLPYRIDINE-3,5-DICARBOXYLATE

登记号

• CAS号: 123875-01-4
• PubChem SID: 162105869
• PubChem CID: 4698

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.012752
• LogD (pH = 7.4): 2.875501
• Log P: 2.9119587
• 摩尔折射率: 101.7961 cm^3
• 极化性: 38.771248 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C

药理学性质

• 生物活性机理: PAF antagonist

产品相关信息

• 纯度: 98%
• 应用领域: Antianaphylactic

详细说明

MP Biomedicals - 02159185

Purity: 98%
Inhibitor of [^3 H]-platelet activating factor to platelets and PMNL receptors. Also blocks plate aggregation.

参考文献

• Ortega, M.P., et al., J. Pharmacol. Exp. Ther. , 255 : 28 (1990).
• Br.J.Pharmacol. (99, Suppl., 84P, 1990) Interference of a Novel PAF Antagonist Compound, PCA-4248, with Active Anaphylactic Shock In Vivo and Hyperresponsiveness to PAF in Perfused Guinea-Pig Lungs.