1-(2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-fluorophenyl)ethan-1-one

• ChemBase ID: 849764
• Molecular Formular: C15H12FN3O
• Molecular Mass: 269.2736832
• Monoisotopic Mass: 269.09644024
• SMILES: c1(c2c(ccc(c2)F)C(=O)C)c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: Fc1ccc(c(c1)c1cc(N)nc2c1cc[nH]2)C(=O)C
• InChI: InChI=1S/C15H12FN3O/c1-8(20)10-3-2-9(16)6-12(10)13-7-14(17)19-15-11(13)4-5-18-15/h2-7H,1H3,(H3,17,18,19)
• InChIKey: UCCKSDPPVBZPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-fluorophenyl)ethanone
• Synonyms: 1-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-fluorophenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.989839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8552121
• LogD (pH = 7.4): 2.3233967
• Log P: 2.3349037
• Molar Refractivity: 75.7095 cm^3
• Polarizability: 29.445683 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.23
• LOG S: -3.07
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2