1-(cyclopropylmethyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase编号: 355220
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(CC3CC3)CC1)non2
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C16H23N7O/c1-2-6-22(5-1)15-16(18-14-13(17-15)19-24-20-14)23-9-7-21(8-10-23)11-12-3-4-12/h12H,1-11H2
• InChIKey: XRTQKVXIGSOUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.46927968
• LogD (pH = 7.4): 1.2922616
• Log P: 1.9764298
• 摩尔折射率: 95.9839 cm^3
• 极化性: 33.6274 Å^3
• 极化表面积: 74.42 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: 3.34
• LOG S: -2.19
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 4