1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine

• ChemBase ID: 770553
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2nnc(o2)CCC)CC1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C16H20N8O2/c1-3-4-12-20-21-14(26-12)15(25)23-7-5-22(6-8-23)13-9-11(2)19-16-17-10-18-24(13)16/h9-10H,3-8H2,1-2H3
• InChIKey: XWMCOIUVWGAETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• Synonyms: 5-methyl-7-{4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperazin-1-yl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.0965877
• LogD (pH = 7.4): 0.09659968
• Log P: 0.09659984
• Molar Refractivity: 106.9415 cm^3
• Polarizability: 34.19565 Å^3
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.74
• LOG S: -2.48
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4