1-[(2,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 574430
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ncnc2c1cc[nH]2)OC
• InChI: InChI=1S/C19H23N5O2/c1-25-15-3-4-17(26-2)14(11-15)12-23-7-9-24(10-8-23)19-16-5-6-20-18(16)21-13-22-19/h3-6,11,13H,7-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: HKBIVNDAUDVRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-[(2,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-[4-(2,5-dimethoxybenzyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2791506
• LogD (pH = 7.4): 2.282843
• Log P: 2.474711
• Molar Refractivity: 102.0926 cm^3
• Polarizability: 38.849854 Å^3
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -2.76
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 5