N-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 657349
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1COCCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCC1CCCOC1
• InChI: InChI=1S/C12H15N5O2/c18-11(14-7-9-3-1-6-19-8-9)10-15-12-13-4-2-5-17(12)16-10/h2,4-5,9H,1,3,6-8H2,(H,14,18)
• InChIKey: QQOMZCHIVAECBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-(tetrahydro-2H-pyran-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.773639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48951042
• LogD (pH = 7.4): 0.48950875
• Log P: 0.48951045
• Molar Refractivity: 80.4356 cm^3
• Polarizability: 25.461317 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -1.9
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3