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

• ChemBase ID: 498984
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(Cc1c(onc1C)C)C2
• Canonical SMILES: Cc1onc(c1CN1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O/c1-12-15(13(2)23-21-12)10-22-9-8-16-17(11-22)20-18(19-16)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,19,20)
• InChIKey: BBDDTRNFHQSKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.886478
• LogD (pH = 7.4): 1.9813684
• Log P: 2.0535529
• Molar Refractivity: 101.2282 cm^3
• Polarizability: 34.58814 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.09
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3