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

• ChemBase ID: 730567
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c12c(c(nc(n1)C)NCCN1C(=O)OCCC1)ccs2
• Canonical SMILES: Cc1nc(NCCN2CCCOC2=O)c2c(n1)scc2
• InChI: InChI=1S/C13H16N4O2S/c1-9-15-11(10-3-8-20-12(10)16-9)14-4-6-17-5-2-7-19-13(17)18/h3,8H,2,4-7H2,1H3,(H,14,15,16)
• InChIKey: COOVBBMWMISQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.111752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6361959
• LogD (pH = 7.4): 1.7696877
• Log P: 1.7716906
• Molar Refractivity: 77.957 cm^3
• Polarizability: 29.229227 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: 2.72
• LOG S: -3.66
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4