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

• ChemBase ID: 596137
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(c([nH]nc1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H22N6O/c1-28-16-4-2-3-15(11-16)18-12-25-26-19(18)14-6-9-27(10-7-14)21-17-5-8-22-20(17)23-13-24-21/h2-5,8,11-14H,6-7,9-10H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: NMKNAYVXVZYCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6239907
• LogD (pH = 7.4): 2.9301536
• Log P: 3.1254356
• Molar Refractivity: 110.5304 cm^3
• Polarizability: 42.50039 Å^3
• Polar Surface Area: 82.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.57
• Polar Surface Area: 82.72 Å^2
• Rotatable Bonds: 4