4-{2-[2-(methylamino)ethoxy]phenyl}-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 313636
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(c2c(nc(c1)NCc1ccncc1)[nH]cc2)c1c(OCCNC)cccc1
• Canonical SMILES: CNCCOc1ccccc1c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N5O/c1-23-12-13-28-20-5-3-2-4-17(20)19-14-21(27-22-18(19)8-11-25-22)26-15-16-6-9-24-10-7-16/h2-11,14,23H,12-13,15H2,1H3,(H2,25,26,27)
• InChIKey: YQRWZGQPXVGMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(methylamino)ethoxy]phenyl}-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-{2-[2-(methylamino)ethoxy]phenyl}-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-{2-[2-(methylamino)ethoxy]phenyl}-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7343315
• LogD (pH = 7.4): 0.8418577
• Log P: 2.9209845
• Molar Refractivity: 112.227 cm^3
• Polarizability: 44.388813 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.26
• LOG S: -1.54
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 8