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

• ChemBase ID: 833361
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: n1c(nn2c1nccc2)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C14H14N6O2/c1-10(22-11-4-2-5-15-9-11)8-17-13(21)12-18-14-16-6-3-7-20(14)19-12/h2-7,9-10H,8H2,1H3,(H,17,21)
• InChIKey: OMMLFHSBRHZDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8087011
• LogD (pH = 7.4): 0.87609965
• Log P: 0.8770494
• Molar Refractivity: 90.055 cm^3
• Polarizability: 29.329283 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -2.87
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5