2-{[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 567900
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(c(nc2c(c1)CCC2)NCc1onc(c1)CC)C(=O)N
• Canonical SMILES: CCc1noc(c1)CNc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H18N4O2/c1-2-10-7-11(21-19-10)8-17-15-12(14(16)20)6-9-4-3-5-13(9)18-15/h6-7H,2-5,8H2,1H3,(H2,16,20)(H,17,18)
• InChIKey: IGXZKOUYDPPDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-{[(3-ethyl-5-isoxazolyl)methyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3411212
• LogD (pH = 7.4): 2.0232906
• Log P: 2.0459764
• Molar Refractivity: 81.0947 cm^3
• Polarizability: 29.10436 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.96
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5