N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide

• ChemBase ID: 347676
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(=O)NCC)cc1)CCc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c1-2-22-20(27)15-5-8-18(23-12-15)24-17-11-19(26)25(13-17)10-9-14-3-6-16(21)7-4-14/h3-8,12,17H,2,9-11,13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: LFIVXVUKHJQQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide
• Synonyms: N-ethyl-6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.637336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5344038
• LogD (pH = 7.4): 1.6516789
• Log P: 1.6534173
• Molar Refractivity: 102.8169 cm^3
• Polarizability: 37.89956 Å^3
• Polar Surface Area: 74.33 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: 2.43
• LOG S: -3.98
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7