1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 456484
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: n12c(N3CCN(Cc4n(ccn4)CCC)CC3)ccnc1nnc2
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C16H22N8/c1-2-6-22-7-5-17-14(22)12-21-8-10-23(11-9-21)15-3-4-18-16-20-19-13-24(15)16/h3-5,7,13H,2,6,8-12H2,1H3
• InChIKey: VIJUKKXUMQDKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• Synonyms: 5-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1335754
• LogD (pH = 7.4): -0.36265814
• Log P: -0.32652634
• Molar Refractivity: 95.8015 cm^3
• Polarizability: 34.535427 Å^3
• Polar Surface Area: 67.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.48
• LOG S: -0.98
• Polar Surface Area: 67.38 Å^2
• Rotatable Bonds: 5