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

• ChemBase ID: 719013
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H22N6/c1-2-4-15(5-3-1)12-17-13-25-26-19(17)16-7-10-27(11-8-16)21-18-6-9-22-20(18)23-14-24-21/h1-6,9,13-14,16H,7-8,10-12H2,(H,25,26)(H,22,23,24)
• InChIKey: REIBPOKOHPYYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.226111
• LogD (pH = 7.4): 3.532392
• Log P: 3.7276754
• Molar Refractivity: 108.6682 cm^3
• Polarizability: 40.385834 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: 3.35
• LOG S: -4.67
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4