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

• ChemBase ID: 855995
• Molecular Formular: C19H14F2N4
• Molecular Mass: 336.3380664
• Monoisotopic Mass: 336.11865291
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)F)F)NCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1F)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H14F2N4/c20-16-5-4-12(9-17(16)21)15-10-18(25-19-14(15)6-8-23-19)24-11-13-3-1-2-7-22-13/h1-10H,11H2,(H2,23,24,25)
• InChIKey: AZXHWWFXVWLWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0447035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.20488
• LogD (pH = 7.4): 3.7924924
• Log P: 3.8099349
• Molar Refractivity: 92.95 cm^3
• Polarizability: 35.884075 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -3.01
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4