{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol

• ChemBase ID: 445277
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(nc2c(cc1CO)cccc2C)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cc(NC2CCCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C23H24N4O/c1-14-5-4-6-15-11-16(13-28)22(27-21(14)15)19-12-20(25-17-7-2-3-8-17)26-23-18(19)9-10-24-23/h4-6,9-12,17,28H,2-3,7-8,13H2,1H3,(H2,24,25,26)
• InChIKey: ATDNBYWJQJJJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol
• IUPAC Traditional name: {2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol
• Synonyms: {2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60353
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4335628
• LogD (pH = 7.4): 4.5783176
• Log P: 4.580537
• Molar Refractivity: 112.4033 cm^3
• Polarizability: 45.492626 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: 3.9
• LOG S: -6.36
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4