N-[3-(pyridin-4-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 733929
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: n1c(nn2c1nccc2)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCCc1ccncc1
• InChI: InChI=1S/C14H14N6O/c21-13(12-18-14-17-7-2-10-20(14)19-12)16-6-1-3-11-4-8-15-9-5-11/h2,4-5,7-10H,1,3,6H2,(H,16,21)
• InChIKey: NPKRTHNAKGHWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-4-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-4-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-(3-pyridin-4-ylpropyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1706301
• LogD (pH = 7.4): 1.2865336
• Log P: 1.2882912
• Molar Refractivity: 89.0526 cm^3
• Polarizability: 28.613651 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -1.39
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5