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

• ChemBase ID: 785886
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(N2CC(N(CC2)CCc2ccccc2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H25N5O/c26-13-8-17-14-25(20-18-6-9-21-19(18)22-15-23-20)12-11-24(17)10-7-16-4-2-1-3-5-16/h1-6,9,15,17,26H,7-8,10-14H2,(H,21,22,23)
• InChIKey: XCPZNMIHGJQMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89109004
• LogD (pH = 7.4): 1.4666383
• Log P: 2.5083396
• Molar Refractivity: 104.7491 cm^3
• Polarizability: 39.89319 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -2.45
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6