2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase ID: 584158
• Molecular Formular: C24H23FN4O2
• Molecular Mass: 418.4634232
• Monoisotopic Mass: 418.18050422
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1c(=O)[nH]c(nc1C)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C24H23FN4O2/c1-13-18-10-16(8-9-21(18)29-23(13)17-6-4-5-7-20(17)25)12-26-22(30)11-19-14(2)27-15(3)28-24(19)31/h4-10,29H,11-12H2,1-3H3,(H,26,30)(H,27,28,31)
• InChIKey: NDOJVOQPARWIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217195
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6760883
• LogD (pH = 7.4): 2.670372
• Log P: 2.6761844
• Molar Refractivity: 118.4816 cm^3
• Polarizability: 46.632668 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.73
• LOG S: -5.44
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5