2-amino-3-ethyl-N-[2-(2-fluorophenyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 630647
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c(F)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-2-23-15-14(22-17(23)19)9-12(10-21-15)16(24)20-8-7-11-5-3-4-6-13(11)18/h3-6,9-10H,2,7-8H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: YOKHCCUTIIXVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-[2-(2-fluorophenyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-[2-(2-fluorophenyl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-[2-(2-fluorophenyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0395925
• LogD (pH = 7.4): 2.074785
• Log P: 2.0752542
• Molar Refractivity: 90.1423 cm^3
• Polarizability: 33.61301 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -3.72
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5