N-{[2-(2,5-dimethoxyphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase ID: 434937
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(CNC(=O)C)cc(=O)[nH]1)OC
• InChI: InChI=1S/C15H17N3O4/c1-9(19)16-8-10-6-14(20)18-15(17-10)12-7-11(21-2)4-5-13(12)22-3/h4-7H,8H2,1-3H3,(H,16,19)(H,17,18,20)
• InChIKey: AVOZZSQGAOWNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10325435
• LogD (pH = 7.4): -0.11324752
• Log P: -0.1031245
• Molar Refractivity: 81.4107 cm^3
• Polarizability: 30.466991 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.0
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 5