2-fluoro-5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase ID: 710137
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: c1(cc(c2c3c(nc(c2)NCCO)[nH]cc3)ccc1F)C(=O)N
• Canonical SMILES: OCCNc1cc(c2ccc(c(c2)C(=O)N)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15FN4O2/c17-13-2-1-9(7-12(13)15(18)23)11-8-14(19-5-6-22)21-16-10(11)3-4-20-16/h1-4,7-8,22H,5-6H2,(H2,18,23)(H2,19,20,21)
• InChIKey: IGGJGNCLIMPKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• IUPAC Traditional name: 2-fluoro-5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• Synonyms: 2-fluoro-5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805253
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.57827806
• LogD (pH = 7.4): 1.2183548
• Log P: 1.2394987
• Molar Refractivity: 86.1708 cm^3
• Polarizability: 32.84538 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.73
• LOG S: -2.12
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 5