1-(4-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase ID: 442342
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O/c1-16(27)17-4-6-19(7-5-17)25-11-13-26(14-12-25)21-23-10-8-20(24-21)18-3-2-9-22-15-18/h2-10,15H,11-14H2,1H3
• InChIKey: CFTSKQWFPKKVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}phenyl)ethanone
• Synonyms: 1-(4-{4-[4-(3-pyridinyl)-2-pyrimidinyl]-1-piperazinyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563396
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9229333
• LogD (pH = 7.4): 2.9475331
• Log P: 2.947856
• Molar Refractivity: 106.6556 cm^3
• Polarizability: 40.851456 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -4.34
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4