N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 850578
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C16H22N6O2/c23-15(14-19-16-17-6-2-7-22(16)20-14)18-12-4-8-21(9-5-12)11-13-3-1-10-24-13/h2,6-7,12-13H,1,3-5,8-11H2,(H,18,23)
• InChIKey: AJDUZKJYTDKOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.901932
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3868232
• LogD (pH = 7.4): -0.5999228
• Log P: 0.45255977
• Molar Refractivity: 100.9467 cm^3
• Polarizability: 33.59494 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.39
• LOG S: -2.59
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 4