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

• ChemBase ID: 577939
• Molecular Formular: C16H15N7O2S
• Molecular Mass: 369.401
• Monoisotopic Mass: 369.10079376
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(on1)c1sccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H15N7O2S/c1-2-23-13-10(20-16(23)17)6-9(7-18-13)14(24)19-8-12-21-15(25-22-12)11-4-3-5-26-11/h3-7H,2,8H2,1H3,(H2,17,20)(H,19,24)
• InChIKey: CRKVRNAMEVILOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.938254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5974026
• LogD (pH = 7.4): 1.632716
• Log P: 1.6331867
• Molar Refractivity: 107.2892 cm^3
• Polarizability: 36.23979 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: 0.69
• LOG S: -2.85
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5