1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 493989
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: n12c(nc(cc1N1CCN(C3Cc4c(CC3)cccc4)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H27N5/c1-16-14-22(27-21(23-16)13-17(2)24-27)26-11-9-25(10-12-26)20-8-7-18-5-3-4-6-19(18)15-20/h3-6,13-14,20H,7-12,15H2,1-2H3
• InChIKey: AMLDPOJNFWWCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 2,5-dimethyl-7-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.58895737
• LogD (pH = 7.4): 2.3278122
• Log P: 3.517526
• Molar Refractivity: 119.637 cm^3
• Polarizability: 41.29474 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.89
• LOG S: -4.15
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2