2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 509332
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n12c(cc(nc1ccn2)C)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H26N6O/c1-15-13-17(24-16(20-15)5-6-19-24)22-11-9-21(10-12-22)14-18(25)23-7-3-2-4-8-23/h5-6,13H,2-4,7-12,14H2,1H3
• InChIKey: YFHCNIVIIXOFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• Synonyms: 5-methyl-7-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15017289
• LogD (pH = 7.4): 0.7564547
• Log P: 0.7975562
• Molar Refractivity: 107.9393 cm^3
• Polarizability: 36.828407 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.17
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 3