3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 406480
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: n1c(n(c2c1cc(NC(=O)NCc1n(c(nc1)SC)C)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C18H24N6OS/c1-5-16-22-14-9-12(7-8-15(14)24(16)6-2)21-17(25)19-10-13-11-20-18(26-4)23(13)3/h7-9,11H,5-6,10H2,1-4H3,(H2,19,21,25)
• InChIKey: QRUPBAOLCKZKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• Synonyms: N-(1,2-diethyl-1H-benzimidazol-5-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.995569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1950252
• LogD (pH = 7.4): 2.8363078
• Log P: 2.853577
• Molar Refractivity: 106.6916 cm^3
• Polarizability: 40.935005 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -4.12
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6