N-methyl-7-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 445959
• Molecular Formular: C15H12N8O3
• Molecular Mass: 352.30758
• Monoisotopic Mass: 352.10323628
• SMILES: n12c(=O)c(C(=O)N(Cc3nc(no3)c3ncccc3)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H12N8O3/c1-22(7-11-20-12(21-26-11)10-4-2-3-5-16-10)13(24)9-6-17-15-18-8-19-23(15)14(9)25/h2-6,8H,7H2,1H3,(H,17,18,19)
• InChIKey: JZONYKUPFZSRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-7-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-methyl-7-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-methyl-7-oxo-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9428005
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8264677
• LogD (pH = 7.4): 0.82528335
• Log P: 0.82648283
• Molar Refractivity: 101.3488 cm^3
• Polarizability: 32.97981 Å^3
• Polar Surface Area: 131.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.86
• LOG S: -2.34
• Polar Surface Area: 135.17 Å^2
• Rotatable Bonds: 4