1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazine

• ChemBase编号: 843174
• 分子式: C14H16N8O2
• 平均质量: 328.32924
• 单一同位素质量: 328.13962179
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C14H16N8O2/c1-10-16-11(19-24-10)9-20-5-7-21(8-6-20)13(23)12-17-14-15-3-2-4-22(14)18-12/h2-4H,5-9H2,1H3
• InChIKey: MJNOVVHMQZPVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazine
• 别名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.38253686
• LogD (pH = 7.4): 0.39406827
• Log P: 0.39421728
• 摩尔折射率: 97.3678 cm^3
• 极化性: 30.988018 Å^3
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.34
• LOG S: -1.76
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 3