4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 530665
• Molecular Formular: C16H11N7O
• Molecular Mass: 317.30484
• Monoisotopic Mass: 317.10250801
• SMILES: n1c(noc1c1c(nc(nc1)N)c1ccccc1)c1nnccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H11N7O/c17-16-18-9-11(13(20-16)10-5-2-1-3-6-10)15-21-14(23-24-15)12-7-4-8-19-22-12/h1-9H,(H2,17,18,20)
• InChIKey: CXTFKBZEJHZYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• Synonyms: 4-phenyl-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.371033
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1336572
• LogD (pH = 7.4): 2.1348162
• Log P: 2.134831
• Molar Refractivity: 110.5961 cm^3
• Polarizability: 34.543354 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -3.06