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

• ChemBase ID: 592743
• Molecular Formular: C12H17FN6
• Molecular Mass: 264.3019832
• Monoisotopic Mass: 264.14987279
• SMILES: n1c(c(cnc1NCCc1n(ncc1)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2ccnn2C)ncc1F)C
• InChI: InChI=1S/C12H17FN6/c1-18(2)11-10(13)8-15-12(17-11)14-6-4-9-5-7-16-19(9)3/h5,7-8H,4,6H2,1-3H3,(H,14,15,17)
• InChIKey: WEYYLZZUDGBTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-[2-(2-methylpyrazol-3-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.144407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98444766
• LogD (pH = 7.4): 1.1756637
• Log P: 1.178797
• Molar Refractivity: 86.0795 cm^3
• Polarizability: 25.994213 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.51
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5