5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 540159
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-2-14-12-24-25-18(14)16-6-4-8-26(13-16)20(27)17-10-22-19(23-11-17)15-5-3-7-21-9-15/h3,5,7,9-12,16H,2,4,6,8,13H2,1H3,(H,24,25)
• InChIKey: KUKOYLCXMVOVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7402421
• LogD (pH = 7.4): 1.7485862
• Log P: 1.7486938
• Molar Refractivity: 114.8192 cm^3
• Polarizability: 39.24314 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.79
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4