N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[(propan-2-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 596624
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC(C)C)cc1)C
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)20-16-8-7-14(10-19-16)17(22)18-9-5-6-15-12(3)21-23-13(15)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: AQQUCENBAVSLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[(propan-2-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(isopropylamino)pyridine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(isopropylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.637882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6990625
• LogD (pH = 7.4): 1.821855
• Log P: 1.8236883
• Molar Refractivity: 92.7027 cm^3
• Polarizability: 33.567997 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: 2.13
• LOG S: -5.12
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6