5,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 860150
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c12c(sc(c2C)C)ncnc1N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H20N4O2S/c1-9-4-13(23-21-9)5-12-6-22-7-14(12)20-16-15-10(2)11(3)24-17(15)19-8-18-16/h4,8,12,14H,5-7H2,1-3H3,(H,18,19,20)/t12-,14+/m1/s1
• InChIKey: GYDATTUZIRSHNC-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.908964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7303462
• LogD (pH = 7.4): 2.7385662
• Log P: 2.738672
• Molar Refractivity: 95.4073 cm^3
• Polarizability: 35.17851 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.09
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4