N-{[2-(2,2-diphenylethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase ID: 317269
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)NCc1nc(CC(c2ccccc2)c2ccccc2)[nH]c(=O)c1
• InChI: InChI=1S/C21H21N3O2/c1-15(25)22-14-18-12-21(26)24-20(23-18)13-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12,19H,13-14H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: SEKFOFMBBQJSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.238718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.057687
• LogD (pH = 7.4): 2.0522416
• Log P: 2.0577753
• Molar Refractivity: 101.7803 cm^3
• Polarizability: 38.592236 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.93
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6