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

• ChemBase ID: 502896
• Molecular Formular: C12H17FN6
• Molecular Mass: 264.3019832
• Monoisotopic Mass: 264.14987279
• SMILES: n1c(ncc(c1N(C)C)F)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C12H17FN6/c1-8-5-14-10(16-8)7-19(4)12-15-6-9(13)11(17-12)18(2)3/h5-6H,7H2,1-4H3,(H,14,16)
• InChIKey: WYMSDLYKTZRHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73830485
• LogD (pH = 7.4): 1.4712378
• Log P: 1.4923084
• Molar Refractivity: 73.5413 cm^3
• Polarizability: 26.077494 Å^3
• Polar Surface Area: 60.94 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: 2.79
• LOG S: -2.3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4