2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 821755
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(C(C(=O)NCCNc2cnccc2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C17H21FN4O/c1-22(2)16(14-7-3-4-8-15(14)18)17(23)21-11-10-20-13-6-5-9-19-12-13/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,23)
• InChIKey: NRRIVOMPNUJOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(3-pyridinylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13457237
• LogD (pH = 7.4): 1.186577
• Log P: 1.2208441
• Molar Refractivity: 89.4918 cm^3
• Polarizability: 33.601303 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -1.9
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7