N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 328936
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: C(=O)(N(C(c1ccc(cc1)F)C)C)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)C(C)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O/c1-11(2)16-19-9-14(10-20-16)17(22)21(4)12(3)13-5-7-15(18)8-6-13/h5-12H,1-4H3
• InChIKey: SMCXAQILYXPAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]-2-isopropyl-N-methylpyrimidine-5-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-2-isopropyl-N-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2724986
• LogD (pH = 7.4): 3.2725065
• Log P: 3.2725067
• Molar Refractivity: 84.6677 cm^3
• Polarizability: 31.60195 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -2.9
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4