4-amino-2-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile

• ChemBase ID: 587587
• Molecular Formular: C21H18N8
• Molecular Mass: 382.42122
• Monoisotopic Mass: 382.16544262
• SMILES: c1(c(nc([nH]1)CNc1nc(c(C#N)cn1)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: N#Cc1cnc(nc1N)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H18N8/c1-13-5-7-14(8-6-13)18-19(16-4-2-3-9-24-16)28-17(27-18)12-26-21-25-11-15(10-22)20(23)29-21/h2-9,11H,12H2,1H3,(H,27,28)(H3,23,25,26,29)
• InChIKey: DVQXSAKMKJHYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-({[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.082611
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.7517998
• LogD (pH = 7.4): 2.7835023
• Log P: 2.7839985
• Molar Refractivity: 112.7822 cm^3
• Polarizability: 43.69065 Å^3
• Polar Surface Area: 129.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.01
• LOG S: -4.82
• Polar Surface Area: 129.19 Å^2
• Rotatable Bonds: 5