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

• ChemBase ID: 447299
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c(C)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C18H21N5O/c1-3-23-16-15(22-18(23)19)10-14(11-21-16)17(24)20-9-8-13-7-5-4-6-12(13)2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,22)(H,20,24)
• InChIKey: MYIISEFZIGVXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.410312
• LogD (pH = 7.4): 2.4455047
• Log P: 2.4459739
• Molar Refractivity: 94.9671 cm^3
• Polarizability: 35.701653 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: 1.68
• LOG S: -3.99
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5