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

• ChemBase ID: 506998
• Molecular Formular: C21H21N7
• Molecular Mass: 371.43834
• Monoisotopic Mass: 371.18584371
• SMILES: c1(c(nc([nH]1)CNc1nc(ccn1)NC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H21N7/c1-14-6-8-15(9-7-14)19-20(16-5-3-4-11-23-16)27-18(26-19)13-25-21-24-12-10-17(22-2)28-21/h3-12H,13H2,1-2H3,(H,26,27)(H2,22,24,25,28)
• InChIKey: UIHZZFSFNCNBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0836315
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9290379
• LogD (pH = 7.4): 3.0307062
• Log P: 3.2296062
• Molar Refractivity: 112.554 cm^3
• Polarizability: 43.72502 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.2
• LOG S: -4.64
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6