methyl 3-(2-methylpropyl)-2-oxo-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase ID: 592244
• Molecular Formular: C19H23N5O5
• Molecular Mass: 401.41642
• Monoisotopic Mass: 401.16991886
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1nc(on1)C1OCCC1)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1noc(n1)C1CCCO1)c(=O)n2CC(C)C
• InChI: InChI=1S/C19H23N5O5/c1-11(2)9-24-16-13(7-12(8-20-16)18(25)27-3)23(19(24)26)10-15-21-17(29-22-15)14-5-4-6-28-14/h7-8,11,14H,4-6,9-10H2,1-3H3
• InChIKey: JCHHQOPMAPZCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylpropyl)-2-oxo-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-(2-methylpropyl)-2-oxo-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[4,5-b]pyridine-6-carboxylate
• Synonyms: methyl 3-isobutyl-2-oxo-1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9685795
• LogD (pH = 7.4): 2.9685802
• Log P: 2.9685802
• Molar Refractivity: 103.0725 cm^3
• Polarizability: 38.680325 Å^3
• Polar Surface Area: 110.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.43
• LOG S: -2.49
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 7