3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase ID: 640693
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCCNc1cccnc1
• InChI: InChI=1S/C17H18FN5O/c18-12-3-4-14-15(10-12)23-16(22-14)5-6-17(24)21-9-8-20-13-2-1-7-19-11-13/h1-4,7,10-11,20H,5-6,8-9H2,(H,21,24)(H,22,23)
• InChIKey: GPNZKPKWVWOJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900358
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31002218
• LogD (pH = 7.4): 0.81423277
• Log P: 0.82369345
• Molar Refractivity: 89.3637 cm^3
• Polarizability: 34.550087 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.15
• LOG S: -3.02
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7