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

• ChemBase ID: 560485
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC2CCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-16(13(2)24-22-12)7-4-10-19-18(23)14-8-9-17(20-11-14)21-15-5-3-6-15/h8-9,11,15H,3-7,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: CAOSYCCQUWXBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8371485
• LogD (pH = 7.4): 1.9586279
• Log P: 1.9604385
• Molar Refractivity: 95.3475 cm^3
• Polarizability: 34.683285 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: 2.21
• LOG S: -5.41
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7