2-ethyl-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]pyrimidine

• ChemBase ID: 860189
• Molecular Formular: C16H20N8
• Molecular Mass: 324.3836
• Monoisotopic Mass: 324.18109268
• SMILES: n12c(N3CCN(Cc4nc(ncc4)CC)CC3)ccnc1nnc2
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C16H20N8/c1-2-14-17-5-3-13(20-14)11-22-7-9-23(10-8-22)15-4-6-18-16-21-19-12-24(15)16/h3-6,12H,2,7-11H2,1H3
• InChIKey: MZWLAFFRWMBNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-ethyl-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]pyrimidine
• Synonyms: 5-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.64347386
• LogD (pH = 7.4): 0.03682834
• Log P: 0.05835197
• Molar Refractivity: 94.7438 cm^3
• Polarizability: 34.09416 Å^3
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.83
• LOG S: -1.16
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 4