1-(2-propoxyethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 370899
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H23N5O/c1-2-10-21-11-9-19-5-7-20(8-6-19)15-13-3-4-16-14(13)17-12-18-15/h3-4,12H,2,5-11H2,1H3,(H,16,17,18)
• InChIKey: WDLQIOQGRMAMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-propoxyethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-(2-propoxyethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-[4-(2-propoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70830363
• LogD (pH = 7.4): 1.5149206
• Log P: 1.8979353
• Molar Refractivity: 84.8697 cm^3
• Polarizability: 32.28251 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.7
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6