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

• ChemBase ID: 780426
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: c1(c2c(C(=O)N)c(F)ccc2)c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2cccc(c2C(=O)N)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17FN4O2/c1-24-8-7-20-14-9-12(11-5-6-21-17(11)22-14)10-3-2-4-13(18)15(10)16(19)23/h2-6,9H,7-8H2,1H3,(H2,19,23)(H2,20,21,22)
• InChIKey: RNAPTVSKCKHJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202151
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5434668
• LogD (pH = 7.4): 1.8759944
• Log P: 1.8826252
• Molar Refractivity: 90.922 cm^3
• Polarizability: 34.763256 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.89
• LOG S: -2.35
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6