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

• ChemBase ID: 560701
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c2[nH]c(=O)cc(n2)CNC(=O)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)c1nc(CNC(=O)C)cc(=O)[nH]1
• InChI: InChI=1S/C17H18N4O2/c1-3-21-10-14(13-6-4-5-7-15(13)21)17-19-12(8-16(23)20-17)9-18-11(2)22/h4-8,10H,3,9H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: WVZBUBVFJDGCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.995406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8913363
• LogD (pH = 7.4): 0.88183206
• Log P: 0.89146405
• Molar Refractivity: 89.2161 cm^3
• Polarizability: 34.185898 Å^3
• Polar Surface Area: 75.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -2.03
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4