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

• ChemBase ID: 567066
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(c(nc2c1ncc(C(=O)NCCOCc1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-2-23-16-15(22-18(23)19)10-14(11-21-16)17(24)20-8-9-25-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: RMVHOQKHLLFSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3421335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5612559
• LogD (pH = 7.4): 1.5964465
• Log P: 1.5969157
• Molar Refractivity: 96.2144 cm^3
• Polarizability: 36.47102 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.98
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7