3-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase ID: 515709
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c12c(nc(nc1ccs2)C)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C13H16N4O2S/c1-9-15-10-3-8-20-11(10)12(16-9)14-4-6-17-5-2-7-19-13(17)18/h3,8H,2,4-7H2,1H3,(H,14,15,16)
• InChIKey: GHCMGRUAHVESCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-[2-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• Synonyms: 3-{2-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.533247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7139558
• LogD (pH = 7.4): 1.8036304
• Log P: 1.8049033
• Molar Refractivity: 77.6324 cm^3
• Polarizability: 29.862345 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.49
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4