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

• ChemBase ID: 449808
• Molecular Formular: C23H21FN4O2
• Molecular Mass: 404.4368432
• Monoisotopic Mass: 404.16485415
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1c(=O)[nH]c(nc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H21FN4O2/c1-13-18-9-15(11-26-21(29)10-16-12-25-14(2)27-23(16)30)7-8-20(18)28-22(13)17-5-3-4-6-19(17)24/h3-9,12,28H,10-11H2,1-2H3,(H,26,29)(H,25,27,30)
• InChIKey: QRFXARMKWXPUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235162
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4739966
• LogD (pH = 7.4): 2.4685326
• Log P: 2.4741118
• Molar Refractivity: 112.6625 cm^3
• Polarizability: 44.788982 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: 3.14
• LOG S: -4.83
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5