1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase ID: 515651
• Molecular Formular: C17H24N8
• Molecular Mass: 340.42606
• Monoisotopic Mass: 340.21239281
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2n(ccn2)CCC)CC1)C
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C17H24N8/c1-3-5-23-6-4-18-15(23)12-22-7-9-24(10-8-22)16-11-14(2)21-17-19-13-20-25(16)17/h4,6,11,13H,3,5,7-10,12H2,1-2H3
• InChIKey: YQHYQYGTKAMQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[(1-propylimidazol-2-yl)methyl]piperazine
• Synonyms: 5-methyl-7-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3296882
• LogD (pH = 7.4): 1.1361078
• Log P: 1.1705532
• Molar Refractivity: 108.9921 cm^3
• Polarizability: 36.282303 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: 0.94
• LOG S: -1.48
• Polar Surface Area: 67.38 Å^2
• Rotatable Bonds: 5