N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 549502
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(c1[nH]c(=O)ccc1)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cccc(=O)[nH]1)C)C
• InChI: InChI=1S/C16H19N3O2/c1-11-7-8-17-13(9-11)10-12(2)19(3)16(21)14-5-4-6-15(20)18-14/h4-9,12H,10H2,1-3H3,(H,18,20)
• InChIKey: ZMTUGQYWANLGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8428864
• LogD (pH = 7.4): 1.0343807
• Log P: 1.0401796
• Molar Refractivity: 83.0591 cm^3
• Polarizability: 30.81393 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.21
• LOG S: -1.11
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4