5-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol

• ChemBase ID: 447386
• Molecular Formular: C15H14FN3O2
• Molecular Mass: 287.2889632
• Monoisotopic Mass: 287.10700492
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(cc(cc1)F)O
• Canonical SMILES: OCCNc1cc(c2ccc(cc2O)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H14FN3O2/c16-9-1-2-10(13(21)7-9)12-8-14(17-5-6-20)19-15-11(12)3-4-18-15/h1-4,7-8,20-21H,5-6H2,(H2,17,18,19)
• InChIKey: OCDDLCNGFVJSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• IUPAC Traditional name: 5-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• Synonyms: 5-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.096013
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.6552444
• LogD (pH = 7.4): 1.9958224
• Log P: 2.085293
• Molar Refractivity: 79.0733 cm^3
• Polarizability: 30.612703 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.72
• LOG S: -2.18
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4