2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase ID: 820339
• Molecular Formular: C22H19FN4O3
• Molecular Mass: 406.4096632
• Monoisotopic Mass: 406.14411871
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cn1c(=O)[nH]c(=O)cc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O3/c1-13-16-10-14(11-24-20(29)12-27-9-8-19(28)26-22(27)30)6-7-18(16)25-21(13)15-4-2-3-5-17(15)23/h2-10,25H,11-12H2,1H3,(H,24,29)(H,26,28,30)
• InChIKey: OKGPCKAUBVNERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3096623
• LogD (pH = 7.4): 2.3077593
• Log P: 2.3096867
• Molar Refractivity: 109.6399 cm^3
• Polarizability: 43.424294 Å^3
• Polar Surface Area: 94.3 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: 2.53
• LOG S: -4.32
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 5