N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 358173
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1c([nH]cc1C)C(NC(=O)c1[nH]c(=O)ccc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C13H16N4O2/c1-3-9(12-14-7-8(2)15-12)17-13(19)10-5-4-6-11(18)16-10/h4-7,9H,3H2,1-2H3,(H,14,15)(H,16,18)(H,17,19)
• InChIKey: SNUNRHZTVLARFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.57412
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6172186
• LogD (pH = 7.4): -0.055910807
• Log P: -0.036951795
• Molar Refractivity: 72.5733 cm^3
• Polarizability: 26.713243 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.83
• LOG S: -1.7
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4