6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 76138
• 分子式: C12H11N3O2
• 平均质量: 229.23464
• 单一同位素质量: 229.08512661
• SMILES: [nH]1c(c(c2ccncc2)cc(c1=O)C(=O)N)C
• Canonical SMILES: NC(=O)c1cc(c2ccncc2)c([nH]c1=O)C
• InChI: InChI=1S/C12H11N3O2/c1-7-9(8-2-4-14-5-3-8)6-10(11(13)16)12(17)15-7/h2-6H,1H3,(H2,13,16)(H,15,17)
• InChIKey: SWKVSFPUHCMFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-oxo-5-(pyridin-4-yl)-1H-pyridine-3-carboxamide
• 别名: Milrinone amide; 1,6-Dihydro-2-methyl-6-oxo-[3,4']bipyridin-5-ylcarboxylic acid amide

登记号

• CAS号: 80047-24-1
• MDL号: MFCD09800601
• PubChem SID: 162041053
• PubChem CID: 12799331

理论计算性质

• Acid pKa: 10.601617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.77793324
• LogD (pH = 7.4): -0.7038386
• Log P: -0.7025388
• 摩尔折射率: 63.981 cm^3
• 极化性: 23.607635 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true