N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,3-difluoro-4-methylbenzamide

• ChemBase ID: 360164
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(c(c(cc1)C)F)F
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H17F2N3O2/c1-9-4-5-12(14(18)13(9)17)15(22)19-6-7-21-11(3)8-10(2)20-16(21)23/h4-5,8H,6-7H2,1-3H3,(H,19,22)
• InChIKey: GNARJFUCTKSXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,3-difluoro-4-methylbenzamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,3-difluoro-4-methylbenzamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2,3-difluoro-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7102798
• LogD (pH = 7.4): 1.710279
• Log P: 1.71028
• Molar Refractivity: 83.8092 cm^3
• Polarizability: 30.086279 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -4.84
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4