(3S,4S)-4-(propan-2-yloxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 547044
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C13H18N4O2/c1-8(2)19-11-6-17(5-10(11)18)13-9-3-4-14-12(9)15-7-16-13/h3-4,7-8,10-11,18H,5-6H2,1-2H3,(H,14,15,16)/t10-,11-/m0/s1
• InChIKey: AEVACBMNYCDLPP-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yloxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.352707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27586138
• LogD (pH = 7.4): 1.0194768
• Log P: 1.2027756
• Molar Refractivity: 72.3781 cm^3
• Polarizability: 27.705038 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.31
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3