N-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]methanesulfonamide

• ChemBase ID: 736807
• Molecular Formular: C9H13N5O3S
• Molecular Mass: 271.29622
• Monoisotopic Mass: 271.0739103
• SMILES: c12nc(oc1ncnc2NCCNS(=O)(=O)C)C
• Canonical SMILES: Cc1oc2c(n1)c(NCCNS(=O)(=O)C)ncn2
• InChI: InChI=1S/C9H13N5O3S/c1-6-14-7-8(11-5-12-9(7)17-6)10-3-4-13-18(2,15)16/h5,13H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: DLTFGAYJVUZBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• IUPAC Traditional name: N-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• Synonyms: N-{2-[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.423941
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5292492
• LogD (pH = 7.4): -1.5290207
• Log P: -1.5289809
• Molar Refractivity: 65.2826 cm^3
• Polarizability: 25.269659 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -2.4
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 4