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

• ChemBase ID: 473836
• Molecular Formular: C16H14F3N5O
• Molecular Mass: 349.3104696
• Monoisotopic Mass: 349.11504475
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(cc(c(c1)F)F)F)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C16H14F3N5O/c1-2-24-14-13(23-16(24)20)4-9(7-21-14)15(25)22-6-8-3-11(18)12(19)5-10(8)17/h3-5,7H,2,6H2,1H3,(H2,20,23)(H,22,25)
• InChIKey: CUOFUHUINNPZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0363421
• LogD (pH = 7.4): 2.071528
• Log P: 2.071997
• Molar Refractivity: 85.8201 cm^3
• Polarizability: 31.29272 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: 1.46
• LOG S: -3.8
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4