3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(quinolin-6-yl)urea

• ChemBase ID: 360480
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)Nc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)17(12-24-10-9-20-13-24)23-18(25)22-15-6-7-16-14(11-15)5-4-8-21-16/h4-11,13,17H,12H2,1-3H3,(H2,22,23,25)
• InChIKey: DWYPHHJYQRGVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(quinolin-6-yl)urea
• IUPAC Traditional name: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(quinolin-6-yl)urea
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-quinolin-6-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2803082
• LogD (pH = 7.4): 2.7801898
• Log P: 2.8477395
• Molar Refractivity: 98.1687 cm^3
• Polarizability: 38.581448 Å^3
• Polar Surface Area: 71.84 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: 2.91
• LOG S: -4.15
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5