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

• ChemBase ID: 539510
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2c3ncccc3CC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CCc2c1nccc2
• InChI: InChI=1S/C21H23N5O2/c1-2-4-16-11-17(28-26-16)13-24-21(27)15-7-9-19(23-12-15)25-18-8-6-14-5-3-10-22-20(14)18/h3,5,7,9-12,18H,2,4,6,8,13H2,1H3,(H,23,25)(H,24,27)
• InChIKey: WLTZECNNLDDTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({5H,6H,7H-cyclopenta[b]pyridin-7-yl}amino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{5H,6H,7H-cyclopenta[b]pyridin-7-ylamino}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3511574
• LogD (pH = 7.4): 2.465642
• Log P: 2.4673057
• Molar Refractivity: 107.7244 cm^3
• Polarizability: 39.68834 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.91
• LOG S: -3.14
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7