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

• ChemBase ID: 635871
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1oc(nn1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N7O2/c1-2-25-15-13(22-18(25)19)8-12(9-20-15)16(26)21-10-14-23-24-17(27-14)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,19,22)(H,21,26)
• InChIKey: UTAVFLYVVGHDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6876167
• LogD (pH = 7.4): 0.72279847
• Log P: 0.7232676
• Molar Refractivity: 110.5251 cm^3
• Polarizability: 37.503227 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.31
• LOG S: -2.29
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5