3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase ID: 590190
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(NC(=O)NCCCn3c(ncc3)CC)cccc1nnc(c2)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C18H22N6O/c1-3-17-19-9-11-24(17)10-5-8-20-18(25)21-15-6-4-7-16-14(15)12-13(2)22-23-16/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H2,20,21,25)
• InChIKey: BAWHFMHMQQBTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(3-methylcinnolin-5-yl)urea
• IUPAC Traditional name: 3-[3-(2-ethylimidazol-1-yl)propyl]-1-(3-methylcinnolin-5-yl)urea
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(3-methylcinnolin-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20345844
• LogD (pH = 7.4): 1.002765
• Log P: 1.2008288
• Molar Refractivity: 98.744 cm^3
• Polarizability: 37.532887 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.51
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6