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

• ChemBase ID: 694084
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1cc(cnc1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C14H19N5O/c1-3-13-16-4-6-19(13)7-5-17-14(20)18-12-8-11(2)9-15-10-12/h4,6,8-10H,3,5,7H2,1-2H3,(H2,17,18,20)
• InChIKey: SVJTZRQZMBUKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.174855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.060619343
• LogD (pH = 7.4): 0.9314009
• Log P: 1.1273632
• Molar Refractivity: 78.3868 cm^3
• Polarizability: 29.073545 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: 1.1
• LOG S: -2.13
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5