4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine

• ChemBase ID: 826520
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCC(CC1)c1ncncc1C)C
• InChI: InChI=1S/C22H27N5/c1-15-4-5-16(2)20(10-15)22-19(12-25-26-22)13-27-8-6-18(7-9-27)21-17(3)11-23-14-24-21/h4-5,10-12,14,18H,6-9,13H2,1-3H3,(H,25,26)
• InChIKey: QMZLHOMKUUKUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• IUPAC Traditional name: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• Synonyms: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2603528
• LogD (pH = 7.4): 2.972342
• Log P: 4.269728
• Molar Refractivity: 111.2279 cm^3
• Polarizability: 42.995094 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.11
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4