3-{4-[4-(pyridin-2-yl)pyrimidin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase ID: 588999
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C20H26N6/c1-2-7-21-17(3-1)18-4-8-22-20(23-18)26-13-11-25(12-14-26)19-15-24-9-5-16(19)6-10-24/h1-4,7-8,16,19H,5-6,9-15H2
• InChIKey: BVDYLNBSCFZVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(pyridin-2-yl)pyrimidin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-{4-[4-(pyridin-2-yl)pyrimidin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• Synonyms: 3-{4-[4-(2-pyridinyl)-2-pyrimidinyl]-1-piperazinyl}quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8609289
• LogD (pH = 7.4): 0.2777159
• Log P: 2.2605875
• Molar Refractivity: 103.3526 cm^3
• Polarizability: 40.885998 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -2.4
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3