N-[2-(ethanesulfonyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 627397
• Molecular Formular: C10H14N4O3S
• Molecular Mass: 270.30816
• Monoisotopic Mass: 270.07866133
• SMILES: c12nc(oc1ncnc2NCCS(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)CCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C10H14N4O3S/c1-3-18(15,16)5-4-11-9-8-10(13-6-12-9)17-7(2)14-8/h6H,3-5H2,1-2H3,(H,11,12,13)
• InChIKey: HDLIXYPBJWFUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.158703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8574263
• LogD (pH = 7.4): -0.85719573
• Log P: -0.8571928
• Molar Refractivity: 67.021 cm^3
• Polarizability: 25.928028 Å^3
• Polar Surface Area: 97.98 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: -0.59
• LOG S: -1.08
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 5