4-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase ID: 766456
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: c12n(c(cn1)CNCc1nc(no1)c1ccc(C(=O)O)cc1)cccc2C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H17N5O3/c1-12-3-2-8-24-15(10-21-18(12)24)9-20-11-16-22-17(23-27-16)13-4-6-14(7-5-13)19(25)26/h2-8,10,20H,9,11H2,1H3,(H,25,26)
• InChIKey: ZJPVDAFNZNCILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-[5-({[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7143245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5617473
• LogD (pH = 7.4): 0.0719575
• Log P: 0.6763505
• Molar Refractivity: 111.3261 cm^3
• Polarizability: 37.578472 Å^3
• Polar Surface Area: 105.55 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: 3.59
• LOG S: -4.92
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 6