2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

• ChemBase ID: 582727
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)Cc1c(C)nc([nH]c1=O)C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-6-7-13(2)17(10-12)25-9-8-22(5)18(23)11-16-14(3)20-15(4)21-19(16)24/h6-7,10H,8-9,11H2,1-5H3,(H,20,21,24)
• InChIKey: BRHNDQVOICZOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.524082
• LogD (pH = 7.4): 1.5183555
• Log P: 1.524168
• Molar Refractivity: 98.0425 cm^3
• Polarizability: 36.972294 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.23
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6