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

• ChemBase编号: 370789
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(noc1CN1CCN(c2nc(cnc2C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-14-12-20-15(2)19(21-14)25-10-8-24(9-11-25)13-17-22-18(23-26-17)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: UBNPJZNEUXAAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[(3-phenyl-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): 1.9904749
• LogD (pH = 7.4): 2.6131773
• Log P: 2.6312454
• 摩尔折射率: 111.6862 cm^3
• 极化性: 38.189503 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.18
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4