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

• ChemBase ID: 387775
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC(C)(C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-6-13-9-14(23-21-13)11-19-16(22)12-7-8-15(18-10-12)20-17(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,18,20)(H,19,22)
• InChIKey: QICYBDIXFPXZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1193275
• LogD (pH = 7.4): 2.2348707
• Log P: 2.2365794
• Molar Refractivity: 91.9406 cm^3
• Polarizability: 33.64224 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: 3.14
• LOG S: -5.0
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5