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

• ChemBase ID: 687932
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: n1c(onc1CCNc1c2c(nc(n1)C)ccs2)C1OCCC1
• Canonical SMILES: Cc1nc(NCCc2noc(n2)C2CCCO2)c2c(n1)ccs2
• InChI: InChI=1S/C15H17N5O2S/c1-9-17-10-5-8-23-13(10)14(18-9)16-6-4-12-19-15(22-20-12)11-3-2-7-21-11/h5,8,11H,2-4,6-7H2,1H3,(H,16,17,18)
• InChIKey: AVJNQIAZVVXKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.937923
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6327484
• LogD (pH = 7.4): 2.72344
• Log P: 2.72473
• Molar Refractivity: 88.4413 cm^3
• Polarizability: 33.293983 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -3.86
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 5