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

• ChemBase ID: 593377
• Molecular Formular: C10H15N5O3S
• Molecular Mass: 285.3228
• Monoisotopic Mass: 285.08956037
• SMILES: S(=O)(=O)(N(CCNc1c2nc(oc2ncn1)C)C)C
• Canonical SMILES: Cc1oc2c(n1)c(NCCN(S(=O)(=O)C)C)ncn2
• InChI: InChI=1S/C10H15N5O3S/c1-7-14-8-9(12-6-13-10(8)18-7)11-4-5-15(2)19(3,16)17/h6H,4-5H2,1-3H3,(H,11,12,13)
• InChIKey: WJLOFAZFTQYLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831205
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3055726
• LogD (pH = 7.4): -1.3053082
• Log P: -1.3053049
• Molar Refractivity: 70.1793 cm^3
• Polarizability: 27.090647 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -2.69
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4