2-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine

• ChemBase编号: 670937
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(c3nccnc3)CC1)non2
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H19N9O/c1-2-6-24(5-1)15-16(20-14-13(19-15)21-26-22-14)25-9-7-23(8-10-25)12-11-17-3-4-18-12/h3-4,11H,1-2,5-10H2
• InChIKey: YONSGUJIBLVMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine
• 别名: 5-[4-(2-pyrazinyl)-1-piperazinyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.2459778
• LogD (pH = 7.4): 1.2460841
• Log P: 1.2460855
• 摩尔折射率: 100.5401 cm^3
• 极化性: 34.459694 Å^3
• 极化表面积: 100.2 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: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.17
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3