3-[(2-fluorophenyl)formamido]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide

• ChemBase ID: 823377
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: c1(C(=O)NCCC(=O)NCCNc2nccc(c2)C)c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCNc1nccc(c1)C
• InChI: InChI=1S/C18H21FN4O2/c1-13-6-8-20-16(12-13)21-10-11-22-17(24)7-9-23-18(25)14-4-2-3-5-15(14)19/h2-6,8,12H,7,9-11H2,1H3,(H,20,21)(H,22,24)(H,23,25)
• InChIKey: ZFSIVHZYIMPEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• Synonyms: 2-fluoro-N-[3-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)-3-oxopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246116
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12983467
• LogD (pH = 7.4): 1.19269
• Log P: 1.4866991
• Molar Refractivity: 95.233 cm^3
• Polarizability: 34.8771 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: 2.09
• LOG S: -3.5
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8