5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 842035
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: C(=O)(c1c(nc(nc1)c1ncccc1)O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H22N6O2/c27-19-16(14-22-18(24-19)17-7-1-3-9-21-17)20(28)26-12-4-2-6-15(26)8-13-25-11-5-10-23-25/h1,3,5,7,9-11,14-15H,2,4,6,8,12-13H2,(H,22,24,27)
• InChIKey: GQZRTVVUFNUGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.610132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8635404
• LogD (pH = 7.4): 2.8634498
• Log P: 2.863712
• Molar Refractivity: 126.4407 cm^3
• Polarizability: 39.94868 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -2.52
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5