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

• ChemBase ID: 446813
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)O)OC)NCc1cnccc1
• Canonical SMILES: COc1cc(ccc1O)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H18N4O2/c1-26-18-9-14(4-5-17(18)25)16-10-19(24-20-15(16)6-8-22-20)23-12-13-3-2-7-21-11-13/h2-11,25H,12H2,1H3,(H2,22,23,24)
• InChIKey: RXJVZZWHMGSLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.775504
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.239374
• LogD (pH = 7.4): 2.9572256
• Log P: 2.9818225
• Molar Refractivity: 101.4835 cm^3
• Polarizability: 39.73735 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.02
• LOG S: -2.15
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 5