2,4-dimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase ID: 394571
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1c(c2c(nc(nc2)C)C)onc1C1COCC1
• Canonical SMILES: Cc1ncc(c(n1)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H14N4O2/c1-7-10(5-13-8(2)14-7)12-15-11(16-18-12)9-3-4-17-6-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: JBNVHTGHLSSVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC Traditional name: 2,4-dimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• Synonyms: 2,4-dimethyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 76.276 cm^3
• Polarizability: 24.755579 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1738867
• LogD (pH = 7.4): 1.174126
• Log P: 1.1741291

供应商提供(Chembridge)

• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 0
• Log P: 0.46
• LOG S: -1.39