1-(4-propylpyrimidine-5-carbonyl)azocane

• ChemBase ID: 837514
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCCCCCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCCCCC1
• InChI: InChI=1S/C15H23N3O/c1-2-8-14-13(11-16-12-17-14)15(19)18-9-6-4-3-5-7-10-18/h11-12H,2-10H2,1H3
• InChIKey: PIXMTDVFIBSZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propylpyrimidine-5-carbonyl)azocane
• IUPAC Traditional name: 1-(4-propylpyrimidine-5-carbonyl)azocane
• Synonyms: 1-[(4-propylpyrimidin-5-yl)carbonyl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.36369
• LogD (pH = 7.4): 2.3637059
• Log P: 2.363706
• Molar Refractivity: 76.7575 cm^3
• Polarizability: 28.982933 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -2.88
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3