2-(4-{[(propan-2-yl)carbamoyl]amino}phenyl)pyridine-4-carboxamide

• ChemBase ID: 862913
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(Nc1ccc(c2cc(C(=O)N)ccn2)cc1)NC(C)C
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)c1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C16H18N4O2/c1-10(2)19-16(22)20-13-5-3-11(4-6-13)14-9-12(15(17)21)7-8-18-14/h3-10H,1-2H3,(H2,17,21)(H2,19,20,22)
• InChIKey: FFHGLZNSGBUNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(propan-2-yl)carbamoyl]amino}phenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-{4-[(isopropylcarbamoyl)amino]phenyl}pyridine-4-carboxamide
• Synonyms: 2-(4-{[(isopropylamino)carbonyl]amino}phenyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5395916
• LogD (pH = 7.4): 1.5405011
• Log P: 1.5405133
• Molar Refractivity: 85.3475 cm^3
• Polarizability: 32.905987 Å^3
• Polar Surface Area: 97.11 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: 1.7
• LOG S: -2.83
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4