N4-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine

• ChemBase ID: 708718
• Molecular Formular: C20H19N7
• Molecular Mass: 357.41176
• Monoisotopic Mass: 357.17019364
• SMILES: c1(c(nc([nH]1)CNc1ncnc(c1)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNc1ncnc(c1)N
• InChI: InChI=1S/C20H19N7/c1-13-5-7-14(8-6-13)19-20(15-4-2-3-9-22-15)27-18(26-19)11-23-17-10-16(21)24-12-25-17/h2-10,12H,11H2,1H3,(H,26,27)(H3,21,23,24,25)
• InChIKey: NVVJUJMVHREFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine
• Synonyms: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.086002
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.230116
• LogD (pH = 7.4): 2.5930433
• Log P: 2.8435738
• Molar Refractivity: 107.4281 cm^3
• Polarizability: 41.874657 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: 2.69
• LOG S: -4.1
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5