4-(2,6-dimethylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 500544
• Molecular Formular: C21H20N4
• Molecular Mass: 328.4103
• Monoisotopic Mass: 328.16879666
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H20N4/c1-14-6-5-7-15(2)20(14)18-12-19(25-21-17(18)9-11-23-21)24-13-16-8-3-4-10-22-16/h3-12H,13H2,1-2H3,(H2,23,24,25)
• InChIKey: CTWLZTPJMJSCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(2,6-dimethylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(2,6-dimethylphenyl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0407715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8709335
• LogD (pH = 7.4): 4.5291667
• Log P: 4.551374
• Molar Refractivity: 102.5996 cm^3
• Polarizability: 40.234535 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.17
• LOG S: -3.86
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4