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

• ChemBase ID: 723028
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C17H16N6O2/c24-14(13-6-1-2-7-18-13)12-5-3-9-22(11-12)16(25)15-20-17-19-8-4-10-23(17)21-15/h1-2,4,6-8,10,12H,3,5,9,11H2
• InChIKey: FNTJARINTWDYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 2-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-3-carbonyl)pyridine
• Synonyms: pyridin-2-yl[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277466
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.325406
• LogD (pH = 7.4): 1.3260007
• Log P: 1.3260083
• Molar Refractivity: 101.6537 cm^3
• Polarizability: 33.49685 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.13
• LOG S: -2.85
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 3