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

• ChemBase ID: 572607
• Molecular Formular: C12H13N5O2S
• Molecular Mass: 291.32892
• Monoisotopic Mass: 291.07899568
• SMILES: n1c(noc1COC)CNc1c2c(nc(n1)C)ccs2
• Canonical SMILES: COCc1onc(n1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C12H13N5O2S/c1-7-14-8-3-4-20-11(8)12(15-7)13-5-9-16-10(6-18-2)19-17-9/h3-4H,5-6H2,1-2H3,(H,13,14,15)
• InChIKey: RMGWFJJUFNDHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.855757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9035501
• LogD (pH = 7.4): 1.9830492
• Log P: 1.9841646
• Molar Refractivity: 76.4556 cm^3
• Polarizability: 28.590406 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: 1.85
• LOG S: -2.21
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 5