3-(1H-imidazol-1-ylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 725697
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C15H17N7O/c23-14(13-18-15-17-4-2-7-22(15)19-13)21-6-1-3-12(10-21)9-20-8-5-16-11-20/h2,4-5,7-8,11-12H,1,3,6,9-10H2
• InChIKey: RIKKTGOVXWJWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -0.97
• LOG S: -1.95

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.038466826
• LogD (pH = 7.4): 0.6129532
• Log P: 0.68868816
• Molar Refractivity: 96.2293 cm^3
• Polarizability: 31.149183 Å^3
• Polar Surface Area: 81.21 Å^2