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

• ChemBase ID: 865702
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC(C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC(C)C
• InChI: InChI=1S/C16H22N4O2/c1-4-5-13-8-14(22-20-13)10-18-16(21)12-6-7-15(17-9-12)19-11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: MOKSFUOEKNHUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8320342
• LogD (pH = 7.4): 1.9541804
• Log P: 1.9560027
• Molar Refractivity: 87.3024 cm^3
• Polarizability: 31.805954 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: 2.75
• LOG S: -4.89
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 4