5-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-ethylpyrimidine

• ChemBase ID: 544836
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(n(Cc2cn(nc2)Cc2ccccc2)ccn1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nccn1Cc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H20N6/c1-2-19-22-11-18(12-23-19)20-21-8-9-25(20)13-17-10-24-26(15-17)14-16-6-4-3-5-7-16/h3-12,15H,2,13-14H2,1H3
• InChIKey: AHDGSTIUJSCIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-ethylpyrimidine
• IUPAC Traditional name: 5-{1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl}-2-ethylpyrimidine
• Synonyms: 5-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7476108
• LogD (pH = 7.4): 3.1206582
• Log P: 3.1291046
• Molar Refractivity: 123.0553 cm^3
• Polarizability: 38.755806 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.11
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6