N-[1-(4-fluorophenyl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 467370
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2ccc(cc2)F)C)ncc1
• Canonical SMILES: Fc1ccc(cc1)C(Nc1nccc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H20FN5/c1-11(14-5-7-15(19)8-6-14)21-18-20-10-9-16(22-18)17-12(2)23-24(4)13(17)3/h5-11H,1-4H3,(H,20,21,22)
• InChIKey: OJKFIGUCQGMPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2737596
• LogD (pH = 7.4): 3.276877
• Log P: 3.276917
• Molar Refractivity: 105.5187 cm^3
• Polarizability: 35.64902 Å^3
• Polar Surface Area: 55.63 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: 2.75
• LOG S: -3.92
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4