N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 692718
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1nn2c(n1)nccc2)C)C
• InChI: InChI=1S/C14H17N7O2/c1-8(2)7-10-17-13(23-20-10)9(3)16-12(22)11-18-14-15-5-4-6-21(14)19-11/h4-6,8-9H,7H2,1-3H3,(H,16,22)
• InChIKey: JEOFAFRVZJFRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.506506
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2329242
• LogD (pH = 7.4): 2.2329211
• Log P: 2.2329242
• Molar Refractivity: 94.6914 cm^3
• Polarizability: 30.165455 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.46
• LOG S: -1.89
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 5