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

• ChemBase ID: 721479
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC(C)(C)C)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC(C)(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H26N4O2/c1-12-15(13(2)24-22-12)7-6-10-19-17(23)14-8-9-16(20-11-14)21-18(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,19,23)(H,20,21)
• InChIKey: AHVCGVUKECAPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9863839
• LogD (pH = 7.4): 2.1025457
• Log P: 2.104265
• Molar Refractivity: 97.3409 cm^3
• Polarizability: 35.404972 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: 2.53
• LOG S: -5.24
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7