3-[(2-fluorophenyl)formamido]-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase ID: 500725
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: c1(C(=O)NCCC(=O)NCCNc2cnccc2)c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCNc1cccnc1
• InChI: InChI=1S/C17H19FN4O2/c18-15-6-2-1-5-14(15)17(24)22-9-7-16(23)21-11-10-20-13-4-3-8-19-12-13/h1-6,8,12,20H,7,9-11H2,(H,21,23)(H,22,24)
• InChIKey: VIILKYJGYMELGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• Synonyms: 2-fluoro-N-(3-oxo-3-{[2-(pyridin-3-ylamino)ethyl]amino}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.102330364
• LogD (pH = 7.4): 0.37343723
• Log P: 0.37882018
• Molar Refractivity: 89.8783 cm^3
• Polarizability: 33.120663 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.59
• LOG S: -2.97
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8