N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 447028
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(oc1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-12(2)16-8-15(24-19-21-11-22-25(16)19)17(26)20-9-14-10-27-18(23-14)13-6-4-3-5-7-13/h3-8,10-12H,9H2,1-2H3,(H,20,26)
• InChIKey: JLNUTIDRYJNMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5323808
• LogD (pH = 7.4): 2.5323822
• Log P: 2.5323825
• Molar Refractivity: 121.2547 cm^3
• Polarizability: 37.51185 Å^3
• Polar Surface Area: 98.21 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: 1.94
• LOG S: -3.5
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5