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

• ChemBase ID: 633346
• Molecular Formular: C21H20FN7
• Molecular Mass: 389.4288032
• Monoisotopic Mass: 389.1764219
• SMILES: c1(c(nc([nH]1)CNc1nc(N(C)C)ccn1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1nccc(n1)N(C)C
• InChI: InChI=1S/C21H20FN7/c1-29(2)18-9-11-24-21(28-18)25-13-17-26-19(14-6-5-7-15(22)12-14)20(27-17)16-8-3-4-10-23-16/h3-12H,13H2,1-2H3,(H,26,27)(H,24,25,28)
• InChIKey: RVQHBPGRETYQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.915049
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2281585
• LogD (pH = 7.4): 3.3252804
• Log P: 3.4941525
• Molar Refractivity: 111.964 cm^3
• Polarizability: 43.402306 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.49
• LOG S: -5.02
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6