N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 545112
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: c12c(sc(c2C)C)ncnc1N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H19N3O2S/c1-4-19-11-6-18-5-10(11)17-13-12-8(2)9(3)20-14(12)16-7-15-13/h7,10-11H,4-6H2,1-3H3,(H,15,16,17)/t10-,11-/m0/s1
• InChIKey: PWMBHWVNHRGUFW-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.652858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7227142
• LogD (pH = 7.4): 2.730506
• Log P: 2.7306063
• Molar Refractivity: 80.8268 cm^3
• Polarizability: 30.436888 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.98
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4