6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 647489
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)NCC)cc1)NC1CCCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-2-21-20(26)13-7-8-17(23-12-13)16-11-18(24-14-5-3-4-6-14)25-19-15(16)9-10-22-19/h7-12,14H,2-6H2,1H3,(H,21,26)(H2,22,24,25)
• InChIKey: JBVLCVVFLYDOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-ethylpyridine-3-carboxamide
• Synonyms: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.865381
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7602615
• LogD (pH = 7.4): 2.888341
• Log P: 2.8902626
• Molar Refractivity: 103.1917 cm^3
• Polarizability: 40.179096 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: 3.05
• LOG S: -4.35
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5