3-(4-benzyl-1H-pyrazol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 769415
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H22N6/c1-2-5-15(6-3-1)11-17-12-25-26-19(17)16-7-4-10-27(13-16)21-18-8-9-22-20(18)23-14-24-21/h1-3,5-6,8-9,12,14,16H,4,7,10-11,13H2,(H,25,26)(H,22,23,24)
• InChIKey: RGBULQSICCJZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2702758
• LogD (pH = 7.4): 3.5753543
• Log P: 3.7692323
• Molar Refractivity: 108.5694 cm^3
• Polarizability: 40.38545 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.68
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4