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

• ChemBase ID: 418614
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H18N4O/c25-13-15-5-1-2-6-16(15)18-10-19(24-20-17(18)7-9-22-20)23-12-14-4-3-8-21-11-14/h1-11,25H,12-13H2,(H2,22,23,24)
• InChIKey: SLBGKBZLRJQPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0426419
• LogD (pH = 7.4): 2.6594582
• Log P: 2.6757095
• Molar Refractivity: 99.8553 cm^3
• Polarizability: 39.108734 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.06
• LOG S: -2.07
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5