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

• ChemBase ID: 485995
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(C(=O)NC(Cn2cncc2)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCC(NC(=O)c1ccc(=O)[nH]c1)Cn1cncc1
• InChI: InChI=1S/C13H16N4O2/c1-2-11(8-17-6-5-14-9-17)16-13(19)10-3-4-12(18)15-7-10/h3-7,9,11H,2,8H2,1H3,(H,15,18)(H,16,19)
• InChIKey: GTOFZHLPRJLSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81679493
• LogD (pH = 7.4): -0.35267174
• Log P: -0.28532645
• Molar Refractivity: 71.6467 cm^3
• Polarizability: 26.788418 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.0
• LOG S: -1.55
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5