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

• ChemBase ID: 688617
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C16H17N5O/c1-11-7-14(22-20-11)16-15-13(18-10-19-15)4-6-21(16)9-12-3-2-5-17-8-12/h2-3,5,7-8,10,16H,4,6,9H2,1H3,(H,18,19)
• InChIKey: XZWUPXPZBGHYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-methyl-1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[4-(3-methyl-1,2-oxazol-5-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• Synonyms: 4-(3-methylisoxazol-5-yl)-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33759043
• LogD (pH = 7.4): 0.42379656
• Log P: 0.4679794
• Molar Refractivity: 83.0554 cm^3
• Polarizability: 31.25681 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.75
• LOG S: 0.29
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3