2-amino-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 551352
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1noc(c1)C1CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C16H18N6O2/c1-2-22-14-12(20-16(22)17)5-10(7-18-14)15(23)19-8-11-6-13(24-21-11)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H2,17,20)(H,19,23)
• InChIKey: PJDJSJPHUUKGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-N-[(5-cyclopropylisoxazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67758507
• LogD (pH = 7.4): 0.71277
• Log P: 0.71323913
• Molar Refractivity: 88.4338 cm^3
• Polarizability: 32.846104 Å^3
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -2.75
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 5