2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4,6-dimethylpyrimidine

• ChemBase ID: 574835
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2nc(cc(n2)C)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2nc(C)cc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H27N7/c1-6-17-12-18(27-19(23-17)15(4)16(5)24-27)25-7-9-26(10-8-25)20-21-13(2)11-14(3)22-20/h11-12H,6-10H2,1-5H3
• InChIKey: NFNZHIQELNSNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4,6-dimethylpyrimidine
• Synonyms: 7-[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -5.03

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9714677
• LogD (pH = 7.4): 3.0816545
• Log P: 3.0832608
• Molar Refractivity: 118.6485 cm^3
• Polarizability: 39.75979 Å^3
• Polar Surface Area: 62.45 Å^2