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

• ChemBase ID: 717452
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(CO)ccc1)NC1CCCC1
• Canonical SMILES: OCc1cccc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H21N3O/c23-12-13-4-3-5-14(10-13)17-11-18(21-15-6-1-2-7-15)22-19-16(17)8-9-20-19/h3-5,8-11,15,23H,1-2,6-7,12H2,(H2,20,21,22)
• InChIKey: NCTYGWPXGJGYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698197
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8759928
• LogD (pH = 7.4): 3.5033624
• Log P: 3.5236106
• Molar Refractivity: 93.8128 cm^3
• Polarizability: 37.05685 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.52
• LOG S: -4.45
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4