methyl 3-ethyl-2-[(E)-2-phenylethenyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase ID: 691798
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: n1(c(nc2c1ncc(C(=O)OC)c2)/C=C/c1ccccc1)CC
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)/C=C/c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-3-21-16(10-9-13-7-5-4-6-8-13)20-15-11-14(18(22)23-2)12-19-17(15)21/h4-12H,3H2,1-2H3/b10-9+
• InChIKey: ZWJWWIKWPHBLMS-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethyl-2-[(E)-2-phenylethenyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-ethyl-2-[(E)-2-phenylethenyl]imidazo[4,5-b]pyridine-6-carboxylate
• Synonyms: methyl 3-ethyl-2-[(E)-2-phenylvinyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5583296
• LogD (pH = 7.4): 3.5584497
• Log P: 3.5584514
• Molar Refractivity: 89.2917 cm^3
• Polarizability: 34.306545 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -4.27
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5