2-amino-3-ethyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 570227
• Molecular Formular: C14H17N7O3
• Molecular Mass: 331.32988
• Monoisotopic Mass: 331.13928744
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(on1)COC)c2)N)CC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C14H17N7O3/c1-3-21-12-9(18-14(21)15)4-8(5-16-12)13(22)17-6-10-19-11(7-23-2)24-20-10/h4-5H,3,6-7H2,1-2H3,(H2,15,18)(H,17,22)
• InChIKey: PXOVEXDYQBOUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930345
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.11513755
• LogD (pH = 7.4): -0.079824254
• Log P: -0.07935342
• Molar Refractivity: 86.1918 cm^3
• Polarizability: 31.708578 Å^3
• Polar Surface Area: 133.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.26
• LOG S: -2.35
• Polar Surface Area: 133.98 Å^2
• Rotatable Bonds: 6