1-[2-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

• ChemBase ID: 636748
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(NC(c2c(n3nccc3)cccc2)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H24N6O/c1-15(17-5-2-3-6-18(17)26-12-4-10-22-26)23-20-21-11-7-19(24-20)25-13-8-16(27)9-14-25/h2-7,10-12,15-16,27H,8-9,13-14H2,1H3,(H,21,23,24)
• InChIKey: AGVIJOILHKFMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({1-[2-(pyrazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• Synonyms: 1-[2-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2315013
• LogD (pH = 7.4): 2.2973728
• Log P: 2.4487271
• Molar Refractivity: 108.7216 cm^3
• Polarizability: 40.261887 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.84
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5