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

• ChemBase ID: 334930
• Molecular Formular: C16H15N7O2
• Molecular Mass: 337.336
• Monoisotopic Mass: 337.12872276
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc3c(non3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C16H15N7O2/c1-2-23-14-13(20-16(23)17)6-10(8-18-14)15(24)19-7-9-3-4-11-12(5-9)22-25-21-11/h3-6,8H,2,7H2,1H3,(H2,17,20)(H,19,24)
• InChIKey: FUJYJWJLCMDSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.958259
• LogD (pH = 7.4): 0.99344474
• Log P: 0.9939139
• Molar Refractivity: 91.2477 cm^3
• Polarizability: 34.75328 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.76
• LOG S: -4.23
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 4