6-(cyclobutylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 587120
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2CCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CCC1
• InChI: InChI=1S/C17H22N4O2/c1-2-4-14-9-15(23-21-14)11-19-17(22)12-7-8-16(18-10-12)20-13-5-3-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H,19,22)
• InChIKey: JQXLEOFPJXLXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclobutylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(cyclobutylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(cyclobutylamino)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9701147
• LogD (pH = 7.4): 2.0909534
• Log P: 2.092753
• Molar Refractivity: 89.9472 cm^3
• Polarizability: 32.92143 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -5.17
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5