N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 843190
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(CNC(=O)C)cc1)NC1CCCC1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-13(26)22-11-14-6-7-18(23-12-14)17-10-19(24-15-4-2-3-5-15)25-20-16(17)8-9-21-20/h6-10,12,15H,2-5,11H2,1H3,(H,22,26)(H2,21,24,25)
• InChIKey: HEXVDTQYODGADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-3-yl}methyl)acetamide
• Synonyms: N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762414
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2371905
• LogD (pH = 7.4): 2.4011757
• Log P: 2.4037533
• Molar Refractivity: 102.3852 cm^3
• Polarizability: 40.39515 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.88
• LOG S: -3.35
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5