(2-methoxy-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methanol

• ChemBase ID: 337798
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)CO)NCc1ncccc1
• Canonical SMILES: OCc1cc(ccc1OC)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c1-27-19-6-5-14(10-15(19)13-26)18-11-20(25-21-17(18)7-9-23-21)24-12-16-4-2-3-8-22-16/h2-11,26H,12-13H2,1H3,(H2,23,24,25)
• InChIKey: AGDBAHZCXKCXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methanol
• IUPAC Traditional name: (2-methoxy-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methanol
• Synonyms: (2-methoxy-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Log P: 2.59951
• Molar Refractivity: 105.7963 cm^3
• Polarizability: 41.591183 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.494147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8921102
• LogD (pH = 7.4): 2.575343

供应商提供(Chembridge)

• Log P: 1.88
• LOG S: -2.13
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3