2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 768345
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: n1c(onc1CNc1c2c(nc(n1)C)scc2)C1OCCC1
• Canonical SMILES: Cc1nc(NCc2noc(n2)C2CCCO2)c2c(n1)scc2
• InChI: InChI=1S/C14H15N5O2S/c1-8-16-12(9-4-6-22-14(9)17-8)15-7-11-18-13(21-19-11)10-3-2-5-20-10/h4,6,10H,2-3,5,7H2,1H3,(H,15,16,17)
• InChIKey: VWTCUBVWRTYRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.989295
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3799822
• LogD (pH = 7.4): 2.4989822
• Log P: 2.500737
• Molar Refractivity: 84.0665 cm^3
• Polarizability: 30.909853 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.96
• LOG S: -2.33
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 4