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

• ChemBase ID: 750344
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)CCO)NCc1ncccc1
• Canonical SMILES: OCCc1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O/c26-12-9-15-4-6-16(7-5-15)19-13-20(25-21-18(19)8-11-23-21)24-14-17-3-1-2-10-22-17/h1-8,10-11,13,26H,9,12,14H2,(H2,23,24,25)
• InChIKey: ODUTYIADOZJPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986349
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3690476
• LogD (pH = 7.4): 3.0238895
• Log P: 3.0458424
• Molar Refractivity: 104.0881 cm^3
• Polarizability: 40.877087 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.39
• LOG S: -2.45
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6