2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 696110
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c12nc(oc1ncnc2N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C15H17N5O3/c1-8-3-11(23-20-8)4-10-5-21-6-12(10)19-14-13-15(17-7-16-14)22-9(2)18-13/h3,7,10,12H,4-6H2,1-2H3,(H,16,17,19)/t10-,12+/m1/s1
• InChIKey: YMLLEUXUGNUPOC-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: 2-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.566785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17274298
• LogD (pH = 7.4): 0.1730454
• Log P: 0.17304927
• Molar Refractivity: 83.0755 cm^3
• Polarizability: 30.80959 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.03
• LOG S: -3.02
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 4