N-(2-fluoro-5-methylphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}butanediamide

• ChemBase ID: 791226
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: c1(NC(=O)CCC(=O)NCCNc2cnccc2)c(ccc(c1)C)F
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCNc1cccnc1
• InChI: InChI=1S/C18H21FN4O2/c1-13-4-5-15(19)16(11-13)23-18(25)7-6-17(24)22-10-9-21-14-3-2-8-20-12-14/h2-5,8,11-12,21H,6-7,9-10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: JPCAUVRYWHXDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-methylphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}butanediamide
• IUPAC Traditional name: N-(2-fluoro-5-methylphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]succinamide
• Synonyms: N-(2-fluoro-5-methylphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.88901234
• LogD (pH = 7.4): 1.1601084
• Log P: 1.1655023
• Molar Refractivity: 95.9167 cm^3
• Polarizability: 35.076736 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: 2.18
• LOG S: -3.57
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8