N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase ID: 783052
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: O=C(NCc1nc(C)cc(=O)[nH]1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H21N3O3/c1-10-5-6-11(2)17(13(10)4)23-9-16(22)18-8-14-19-12(3)7-15(21)20-14/h5-7H,8-9H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: UJKOTRYDBQQHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6447691
• LogD (pH = 7.4): 1.637475
• Log P: 1.6448733
• Molar Refractivity: 89.058 cm^3
• Polarizability: 33.221207 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.54
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5