5,6-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 674709
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H17N5O2S/c1-8-9(2)23-15-12(8)13(17-7-18-15)16-6-11-19-14(22-20-11)10-4-3-5-21-10/h7,10H,3-6H2,1-2H3,(H,16,17,18)
• InChIKey: DQMKBXKGYPMXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.692286
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.065776
• LogD (pH = 7.4): 3.0736494
• Log P: 3.0737507
• Molar Refractivity: 89.5396 cm^3
• Polarizability: 32.654644 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: 1.41
• LOG S: -2.82
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 4