N-phenyl-5-(3-propyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine

• ChemBase ID: 401193
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1c(onc1CCC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCCc1noc(n1)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C15H15N5O/c1-2-6-13-19-14(21-20-13)11-9-16-15(17-10-11)18-12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3,(H,16,17,18)
• InChIKey: UZLFXHONQGATIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(3-propyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-phenyl-5-(3-propyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
• Synonyms: N-phenyl-5-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.379039
• LogD (pH = 7.4): 3.3790405
• Log P: 3.3790443
• Molar Refractivity: 90.7245 cm^3
• Polarizability: 30.11096 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -3.58
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5