3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

• ChemBase ID: 417959
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1c([nH]c2c1ccc(NC(=O)N(CCn1c(ncc1)C)C)c2)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C17H22N6O/c1-4-16-20-14-6-5-13(11-15(14)21-16)19-17(24)22(3)9-10-23-8-7-18-12(23)2/h5-8,11H,4,9-10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: TZBGAWSBTISPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]urea
• Synonyms: N'-(2-ethyl-1H-benzimidazol-6-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.248668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26676524
• LogD (pH = 7.4): 1.1964341
• Log P: 1.4646132
• Molar Refractivity: 93.7504 cm^3
• Polarizability: 36.11449 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.29
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5