3-(4-cyclohexylphenyl)-1-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase ID: 858053
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(Nc1ccc(cc1)C1CCCCC1)NCCNc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C1CCCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O/c25-20(23-14-13-22-19-7-4-12-21-15-19)24-18-10-8-17(9-11-18)16-5-2-1-3-6-16/h4,7-12,15-16,22H,1-3,5-6,13-14H2,(H2,23,24,25)
• InChIKey: SWZQZBKZDRWKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexylphenyl)-1-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC Traditional name: 3-(4-cyclohexylphenyl)-1-[2-(pyridin-3-ylamino)ethyl]urea
• Synonyms: N-(4-cyclohexylphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875478
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9965305
• LogD (pH = 7.4): 3.2675235
• Log P: 3.2729025
• Molar Refractivity: 102.8119 cm^3
• Polarizability: 38.263947 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.04
• LOG S: -4.26
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6