7-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 422495
• Molecular Formular: C12H13N7O3
• Molecular Mass: 303.27672
• Monoisotopic Mass: 303.10798731
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C12H13N7O3/c1-7-3-5-19-9(15-16-12(19)14-7)10(20)13-4-6-21-11-8(2)17-22-18-11/h3,5H,4,6H2,1-2H3,(H,13,20)
• InChIKey: KQBAEJRJLOTPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 7-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: 7-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228806
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6112032
• LogD (pH = 7.4): -1.6112033
• Log P: -1.6112027
• Molar Refractivity: 78.8774 cm^3
• Polarizability: 27.217415 Å^3
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.15
• LOG S: -2.59
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 5