N-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 461268
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: c1(=O)n(CC(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)cccn1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)Cn1cccnc1=O)Cc1cccnc1
• InChI: InChI=1S/C20H19FN4O2/c21-18-6-4-16(5-7-18)8-12-24(14-17-3-1-9-22-13-17)19(26)15-25-11-2-10-23-20(25)27/h1-7,9-11,13H,8,12,14-15H2
• InChIKey: LLUOYLTVKROSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)-N-(pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.187065
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2860255
• LogD (pH = 7.4): 1.3572898
• Log P: 1.3582994
• Molar Refractivity: 99.7154 cm^3
• Polarizability: 37.44835 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -1.51
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7