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

• ChemBase ID: 760633
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(F)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C16H16FN5O/c1-2-22-14-13(21-16(22)18)7-11(9-19-14)15(23)20-8-10-3-5-12(17)6-4-10/h3-7,9H,2,8H2,1H3,(H2,18,21)(H,20,23)
• InChIKey: MFWQABVCGYGNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7509382
• LogD (pH = 7.4): 1.786124
• Log P: 1.7865931
• Molar Refractivity: 85.3873 cm^3
• Polarizability: 31.776466 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -3.2
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4