6-[4-(1-ethoxyethyl)phenyl]-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 496153
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c12[nH]cnc2cc(cn1)c1ccc(cc1)C(OCC)C
• Canonical SMILES: CCOC(c1ccc(cc1)c1cnc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C16H17N3O/c1-3-20-11(2)12-4-6-13(7-5-12)14-8-15-16(17-9-14)19-10-18-15/h4-11H,3H2,1-2H3,(H,17,18,19)
• InChIKey: VLDQOZKTZIYPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1-ethoxyethyl)phenyl]-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-[4-(1-ethoxyethyl)phenyl]-3H-imidazo[4,5-b]pyridine
• Synonyms: 6-[4-(1-ethoxyethyl)phenyl]-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.876289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7049503
• LogD (pH = 7.4): 2.7056563
• Log P: 2.7056787
• Molar Refractivity: 78.6349 cm^3
• Polarizability: 32.147083 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.34
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4