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

• ChemBase ID: 699103
• Molecular Formular: C20H18FN7
• Molecular Mass: 375.4022232
• Monoisotopic Mass: 375.16077183
• SMILES: c1(c(nc([nH]1)CNc1nc(c(cn1)C)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C20H18FN7/c1-12-10-24-20(28-19(12)22)25-11-16-26-17(13-5-4-6-14(21)9-13)18(27-16)15-7-2-3-8-23-15/h2-10H,11H2,1H3,(H,26,27)(H3,22,24,25,28)
• InChIKey: GQUHNURXONQZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.915549
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8215503
• LogD (pH = 7.4): 2.914405
• Log P: 3.070604
• Molar Refractivity: 107.277 cm^3
• Polarizability: 41.481308 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.56
• LOG S: -4.12
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5