[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase ID: 775662
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H28N6O/c1-2-22-5-7-23(8-6-22)9-14-10-24(11-15(14)12-25)18-16-3-4-19-17(16)20-13-21-18/h3-4,13-15,25H,2,5-12H2,1H3,(H,19,20,21)/t14-,15-/m1/s1
• InChIKey: DRNCBBFWGWRQOE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.61
• LOG S: -0.18
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -3.9870412
• LogD (pH = 7.4): -1.0368195
• Log P: 0.4766343
• Molar Refractivity: 101.173 cm^3
• Polarizability: 38.53332 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.558568
• H Acceptors: 6
• H Donor: 2