N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide

• ChemBase ID: 740709
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-6-15(12(2)9-11)21-17(24)16(23)19-7-8-22-14(4)10-13(3)20-18(22)25/h5-6,9-10H,7-8H2,1-4H3,(H,19,23)(H,21,24)
• InChIKey: CFEGNQVELWGDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(2,4-dimethylphenyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.542535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4780185
• LogD (pH = 7.4): 1.4779896
• Log P: 1.478019
• Molar Refractivity: 97.8193 cm^3
• Polarizability: 35.66775 Å^3
• Polar Surface Area: 90.87 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: 1.05
• LOG S: -2.59
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5