2-{[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-4,6-dimethylpyrimidine

• ChemBase ID: 385115
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(c2n(Cc3nc(cc(n3)C)C)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1Cc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H20N6/c1-5-13-20-12(4)15(21-13)16-17-6-7-22(16)9-14-18-10(2)8-11(3)19-14/h6-8H,5,9H2,1-4H3,(H,20,21)
• InChIKey: FWPCXASGGXAFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-{[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-4,6-dimethylpyrimidine
• Synonyms: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.531226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7848666
• LogD (pH = 7.4): 1.523942
• Log P: 1.5488075
• Molar Refractivity: 95.4731 cm^3
• Polarizability: 32.680874 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.76
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4