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

• ChemBase ID: 864677
• Molecular Formular: C16H15ClFN5O
• Molecular Mass: 347.7746032
• Monoisotopic Mass: 347.09491603
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(cc(cc1)F)Cl)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H15ClFN5O/c1-2-23-14-13(22-16(23)19)5-10(8-20-14)15(24)21-7-9-3-4-11(18)6-12(9)17/h3-6,8H,2,7H2,1H3,(H2,19,22)(H,21,24)
• InChIKey: XNCXWCGYWKZEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3549829
• LogD (pH = 7.4): 2.3901687
• Log P: 2.3906379
• Molar Refractivity: 90.1921 cm^3
• Polarizability: 33.69927 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: 1.5
• LOG S: -4.0
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4