N4-ethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 619607
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c1(c(nc([nH]1)CNc1nc(ccn1)NCC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H23N7/c1-3-23-18-11-13-25-22(29-18)26-14-19-27-20(16-9-7-15(2)8-10-16)21(28-19)17-6-4-5-12-24-17/h4-13H,3,14H2,1-2H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: GUAXGZAWZCZYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.083621
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2948308
• LogD (pH = 7.4): 3.3961904
• Log P: 3.5864143
• Molar Refractivity: 117.3026 cm^3
• Polarizability: 45.571472 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.73
• LOG S: -5.2
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7