6-ethyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 168630
• 分子式: C13H11N3O
• 平均质量: 225.24594
• 单一同位素质量: 225.09021199
• SMILES: c1(c2ccncc2)c([nH]c(=O)c(c1)C#N)CC
• Canonical SMILES: CCc1[nH]c(=O)c(cc1c1ccncc1)C#N
• InChI: InChI=1S/C13H11N3O/c1-2-12-11(9-3-5-15-6-4-9)7-10(8-14)13(17)16-12/h3-7H,2H2,1H3,(H,16,17)
• InChIKey: RWYYNPUQZIPKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-ethyl-2-oxo-5-(pyridin-4-yl)-1H-pyridine-3-carbonitrile
• 别名: 2-Ethyl-1,6-dihydro-6-oxo-[3,4'-bipyridine]-5-carbonitrile; 2-Ethyl Milrinone

登记号

• CAS号: 78504-63-9
• PubChem SID: 162262762
• PubChem CID: 12873360

理论计算性质

• Acid pKa: 7.5079446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77589977
• LogD (pH = 7.4): 0.63682485
• Log P: 0.85154176
• 摩尔折射率: 65.6621 cm^3
• 极化性: 24.069067 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E923800

A 2-ethyl substituted Milrinone (M344680). A Milrinone (M344680) and Amrinone (A635000) analogue used as an cardiotonic agent.

参考文献

• Robertson, D.W., et al.: J. Med. Chem., 29, 635 (1986)