4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 727628
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C15H17N7O2/c1-10-17-12(20-24-10)9-11-3-7-21(8-4-11)14(23)13-18-15-16-5-2-6-22(15)19-13/h2,5-6,11H,3-4,7-9H2,1H3
• InChIKey: JHEKMQTZDNQJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2922055
• LogD (pH = 7.4): 1.2922058
• Log P: 1.2922058
• Molar Refractivity: 98.1901 cm^3
• Polarizability: 31.209692 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.95
• LOG S: -2.09
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 3