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

• ChemBase ID: 678834
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2c3ncccc3CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCc2c1nccc2)NCCCc1ccccn1
• InChI: InChI=1S/C22H23N5O/c28-22(25-14-4-7-18-6-1-2-12-23-18)17-9-11-20(26-15-17)27-19-10-8-16-5-3-13-24-21(16)19/h1-3,5-6,9,11-13,15,19H,4,7-8,10,14H2,(H,25,28)(H,26,27)
• InChIKey: DRHWXQGLUAILCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.131681
• LogD (pH = 7.4): 2.293453
• Log P: 2.295758
• Molar Refractivity: 109.3608 cm^3
• Polarizability: 41.031776 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -2.82
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7