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

• ChemBase ID: 847243
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: n12c(cc(nc1ccn2)C)N1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1nc2ccnn2c(c1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H17N7/c1-12-11-14(22-13(19-12)3-6-18-22)20-7-9-21(10-8-20)15-16-4-2-5-17-15/h2-6,11H,7-10H2,1H3
• InChIKey: RVHWZWMKLOYKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidine
• Synonyms: 5-methyl-7-[4-(2-pyrimidinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4730253
• LogD (pH = 7.4): 1.4751657
• Log P: 1.4751931
• Molar Refractivity: 95.2059 cm^3
• Polarizability: 30.880133 Å^3
• Polar Surface Area: 62.45 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -2.49
• Polar Surface Area: 62.45 Å^2