1-{6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 662644
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(O)C)ccc1)NC1CCCC1
• Canonical SMILES: CC(c1cccc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C19H22N4O/c1-12(24)16-7-4-8-17(22-16)15-11-18(21-13-5-2-3-6-13)23-19-14(15)9-10-20-19/h4,7-13,24H,2-3,5-6H2,1H3,(H2,20,21,23)
• InChIKey: QSNDILIZCSJFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.182413
• LogD (pH = 7.4): 3.3395765
• Log P: 3.3420246
• Molar Refractivity: 95.2556 cm^3
• Polarizability: 37.979706 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.52
• LOG S: -3.7
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4