2-(carbamoylamino)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase ID: 859793
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c(nc([nH]1)CNC(=O)CNC(=O)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)CNC(=O)N
• InChI: InChI=1S/C19H20N6O2/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-21-14)25-15(24-17)10-22-16(26)11-23-19(20)27/h2-9H,10-11H2,1H3,(H,22,26)(H,24,25)(H3,20,23,27)
• InChIKey: KWVIYAIWEYQLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.082087
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.68792826
• LogD (pH = 7.4): 0.71519095
• Log P: 0.71563
• Molar Refractivity: 100.0274 cm^3
• Polarizability: 40.827656 Å^3
• Polar Surface Area: 125.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.55
• LOG S: -3.18
• Polar Surface Area: 125.79 Å^2
• Rotatable Bonds: 6