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

• ChemBase ID: 531579
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: c12c(nc(nc1ccs2)C)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C13H15N5O2S/c1-8-15-9-4-6-21-12(9)13(16-8)14-5-3-11-17-10(7-19-2)18-20-11/h4,6H,3,5,7H2,1-2H3,(H,14,15,16)
• InChIKey: BPAUEPHOZZXCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.908297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0829947
• LogD (pH = 7.4): 2.1736553
• Log P: 2.1749449
• Molar Refractivity: 81.155 cm^3
• Polarizability: 30.346842 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -2.99
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 6