2,5-dimethyl-3-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 741575
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(onc1CCC)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H24N6O/c1-4-5-14-19-15(23-20-14)11-21-6-8-22(9-7-21)16-13(3)17-10-12(2)18-16/h10H,4-9,11H2,1-3H3
• InChIKey: ZINVFLOPLYICDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.521343
• LogD (pH = 7.4): 1.8507836
• Log P: 1.8571149
• 摩尔折射率: 90.1274 cm^3
• 极化性: 33.377895 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.53
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3