2-[1-(3-phenylpropyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 851020
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(N2CC(N(CC2)CCCc2ccccc2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H27N5O/c27-14-9-18-15-26(21-19-8-10-22-20(19)23-16-24-21)13-12-25(18)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,10,16,18,27H,4,7,9,11-15H2,(H,22,23,24)
• InChIKey: ITJSSSBMMGNHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenylpropyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-phenylpropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6182757
• LogD (pH = 7.4): 1.7119043
• Log P: 2.9529083
• Molar Refractivity: 109.3501 cm^3
• Polarizability: 41.73798 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.03
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 7