N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 461151
• Molecular Formular: C21H20FN7
• Molecular Mass: 389.4288032
• Monoisotopic Mass: 389.1764219
• SMILES: c1(c(nc([nH]1)CNc1nc(nc(c1)C)NC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CNc1nc(NCc2[nH]c(c(n2)c2cccc(c2)F)c2ccccn2)cc(n1)C
• InChI: InChI=1S/C21H20FN7/c1-13-10-17(29-21(23-2)26-13)25-12-18-27-19(14-6-5-7-15(22)11-14)20(28-18)16-8-3-4-9-24-16/h3-11H,12H2,1-2H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: KTFKSUKHKLDCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-N~2~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.917446
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1452999
• LogD (pH = 7.4): 2.3621235
• Log P: 2.990257
• Molar Refractivity: 112.3207 cm^3
• Polarizability: 43.323586 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.78
• LOG S: -4.41
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6