3-{5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 614131
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)8-14-9-17(26-23-14)19(25)24-7-5-15-16(11-24)22-18(21-15)13-4-3-6-20-10-13/h3-4,6,9-10,12H,5,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: QHCDIJGMJWVDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC Traditional name: 3-{5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• Synonyms: 5-[(3-isobutylisoxazol-5-yl)carbonyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.449745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1760937
• LogD (pH = 7.4): 1.3424146
• Log P: 1.3450395
• Molar Refractivity: 107.9047 cm^3
• Polarizability: 37.02115 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.13
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4