N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 741915
• Molecular Formular: C12H17N5O4S
• Molecular Mass: 327.35948
• Monoisotopic Mass: 327.10012505
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(onc2C)ncn1)C
• Canonical SMILES: Cc1noc2c1c(NCC1OCCN(C1)S(=O)(=O)C)ncn2
• InChI: InChI=1S/C12H17N5O4S/c1-8-10-11(14-7-15-12(10)21-16-8)13-5-9-6-17(3-4-20-9)22(2,18)19/h7,9H,3-6H2,1-2H3,(H,13,14,15)
• InChIKey: RBEADZDWSJZYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.127235
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4236555
• LogD (pH = 7.4): -1.418989
• Log P: -1.4189291
• Molar Refractivity: 80.1794 cm^3
• Polarizability: 30.779558 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.61
• LOG S: -2.6
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 3