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

• ChemBase ID: 857148
• Molecular Formular: C20H18FN7
• Molecular Mass: 375.4022232
• Monoisotopic Mass: 375.16077183
• SMILES: c1(c(nc([nH]1)CNc1nc(ccn1)NC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H18FN7/c1-22-16-8-10-24-20(28-16)25-12-17-26-18(13-5-4-6-14(21)11-13)19(27-17)15-7-2-3-9-23-15/h2-11H,12H2,1H3,(H,26,27)(H2,22,24,25,28)
• InChIKey: QSSLHAURGNNLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.915089
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5588257
• LogD (pH = 7.4): 2.6599565
• Log P: 2.8588867
• Molar Refractivity: 107.7292 cm^3
• Polarizability: 41.558796 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: 2.76
• LOG S: -4.29
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6