2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase ID: 781541
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-3-18-22-13(2)17(20(27)24-18)12-19(26)23-15-8-10-25(11-9-15)16-6-4-14(21)5-7-16/h4-7,15H,3,8-12H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: KIRIMRRAWZBKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• Synonyms: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3249146
• LogD (pH = 7.4): 1.3836577
• Log P: 1.3907638
• Molar Refractivity: 103.3041 cm^3
• Polarizability: 38.38508 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -3.43
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5