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

• ChemBase ID: 851870
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1sc2c(c1C)c(NCCc1noc(n1)C1CCCO1)ncn2
• InChI: InChI=1S/C16H19N5O2S/c1-9-10(2)24-16-13(9)14(18-8-19-16)17-6-5-12-20-15(23-21-12)11-4-3-7-22-11/h8,11H,3-7H2,1-2H3,(H,17,18,19)
• InChIKey: QZSKFISXZYEJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.152878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2553124
• LogD (pH = 7.4): 3.2644136
• Log P: 3.2645311
• Molar Refractivity: 94.239 cm^3
• Polarizability: 34.41045 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: 2.13
• LOG S: -3.54
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 5