1-[3-(pyridin-3-yl)propyl]-3-(2,4,6-trimethylphenyl)urea

• ChemBase ID: 373309
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(NC(=O)NCCCc2cnccc2)c(cc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)NCCCc1cccnc1
• InChI: InChI=1S/C18H23N3O/c1-13-10-14(2)17(15(3)11-13)21-18(22)20-9-5-7-16-6-4-8-19-12-16/h4,6,8,10-12H,5,7,9H2,1-3H3,(H2,20,21,22)
• InChIKey: PCMBDZKYYJRLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-3-yl)propyl]-3-(2,4,6-trimethylphenyl)urea
• IUPAC Traditional name: 1-[3-(pyridin-3-yl)propyl]-3-(2,4,6-trimethylphenyl)urea
• Synonyms: N-mesityl-N'-(3-pyridin-3-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7889256
• LogD (pH = 7.4): 3.8800502
• Log P: 3.8813815
• Molar Refractivity: 91.4297 cm^3
• Polarizability: 34.019157 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -3.16
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5