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

• ChemBase ID: 758837
• Molecular Formular: C21H20FN7
• Molecular Mass: 389.4288032
• Monoisotopic Mass: 389.1764219
• SMILES: c1(c(nc([nH]1)CNc1nc(ccn1)NCC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H20FN7/c1-2-23-17-9-11-25-21(29-17)26-13-18-27-19(14-6-5-7-15(22)12-14)20(28-18)16-8-3-4-10-24-16/h3-12H,2,13H2,1H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: SGTADEGSTDSGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.915078
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9246187
• LogD (pH = 7.4): 3.0254405
• Log P: 3.2156947
• Molar Refractivity: 112.4778 cm^3
• Polarizability: 43.40268 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.29
• LOG S: -4.85
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7