3-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase ID: 478391
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(NC(c1ncccc1C)C1CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C21H25N3O2/c1-14(2)13-26-18-9-5-4-8-17(18)23-21(25)24-20(16-10-11-16)19-15(3)7-6-12-22-19/h4-9,12,16,20H,1,10-11,13H2,2-3H3,(H2,23,24,25)
• InChIKey: GCNLTZDYHJQAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• Synonyms: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-N'-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.941438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.965978
• LogD (pH = 7.4): 4.0116253
• Log P: 4.012254
• Molar Refractivity: 103.0643 cm^3
• Polarizability: 39.399277 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.82
• LOG S: -3.73
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7