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

• ChemBase ID: 76138
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-2-oxo-5-(pyridin-4-yl)-1H-pyridine-3-carboxamide
• Synonyms: Milrinone amide; 1,6-Dihydro-2-methyl-6-oxo-[3,4']bipyridin-5-ylcarboxylic acid amide

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 10.601617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77793324
• LogD (pH = 7.4): -0.7038386
• Log P: -0.7025388
• Molar Refractivity: 63.981 cm^3
• Polarizability: 23.607635 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true