N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 852051
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(C(=O)NC(c2nc(c[nH]2)C)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C13H16N4O2/c1-3-10(12-15-6-8(2)16-12)17-13(19)9-4-5-11(18)14-7-9/h4-7,10H,3H2,1-2H3,(H,14,18)(H,15,16)(H,17,19)
• InChIKey: MSWYDZSYMRLOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587144
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.80977076
• LogD (pH = 7.4): -0.2461657
• Log P: -0.22952442
• Molar Refractivity: 71.2672 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