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

• ChemBase编号: 694894
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(c3ncccc3)CC1)non2
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H20N8O/c1-2-6-18-13(5-1)23-9-11-25(12-10-23)17-16(24-7-3-4-8-24)19-14-15(20-17)22-26-21-14/h1-2,5-6H,3-4,7-12H2
• InChIKey: MPLRWIRJSYYEAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5967097
• LogD (pH = 7.4): 2.4218204
• Log P: 2.463758
• 摩尔折射率: 102.697 cm^3
• 极化性: 35.31153 Å^3

Provided by Chembridge

• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.09