5-fluoro-N2,N4,N4-trimethyl-N2-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 725236
• Molecular Formular: C12H17FN6
• Molecular Mass: 264.3019832
• Monoisotopic Mass: 264.14987279
• SMILES: n1c(ncc(c1N(C)C)F)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C12H17FN6/c1-17(2)11-10(13)6-14-12(16-11)18(3)7-9-5-15-19(4)8-9/h5-6,8H,7H2,1-4H3
• InChIKey: AJMULRGFLIPQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N2,N4,N4-trimethyl-N2-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N2,N4,N4-trimethyl-N2-[(1-methylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~2~,N~4~,N~4~-trimethyl-N~2~-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7006822
• LogD (pH = 7.4): 1.8321159
• Log P: 1.8341018
• Molar Refractivity: 85.5714 cm^3
• Polarizability: 26.065687 Å^3
• Polar Surface Area: 50.08 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: 2.5
• LOG S: -2.3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4