2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 330041
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc3c(OCO3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O3/c1-2-22-15-12(21-17(22)18)6-11(8-19-15)16(23)20-7-10-3-4-13-14(5-10)25-9-24-13/h3-6,8H,2,7,9H2,1H3,(H2,18,21)(H,20,23)
• InChIKey: MNICPBAXZOSUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34509
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2314698
• LogD (pH = 7.4): 1.2666556
• Log P: 1.2671247
• Molar Refractivity: 90.9378 cm^3
• Polarizability: 34.589783 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -3.27
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4