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

• ChemBase编号: 472031
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(Cc3cnccc3)CC1)non2
• Canonical SMILES: c1ccc(cn1)CN1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H22N8O/c1-2-7-25(6-1)17-18(21-16-15(20-17)22-27-23-16)26-10-8-24(9-11-26)13-14-4-3-5-19-12-14/h3-5,12H,1-2,6-11,13H2
• InChIKey: XCFIDDLCVFUOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.24220215
• LogD (pH = 7.4): 1.5711138
• Log P: 1.7026533
• 摩尔折射率: 106.4976 cm^3
• 极化性: 37.51315 Å^3
• 极化表面积: 87.31 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: 7
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.85
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4