1-ethyl-4-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperazine

• ChemBase编号: 834118
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(N3CCN(CC3)CC)CC1)non2
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C19H30N8O/c1-2-24-11-13-25(14-12-24)15-5-9-27(10-6-15)19-18(26-7-3-4-8-26)20-16-17(21-19)23-28-22-16/h15H,2-14H2,1H3
• InChIKey: QTLILACCAJBMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperazine
• 别名: 5-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]-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): -1.4452815
• LogD (pH = 7.4): 0.26285094
• Log P: 1.5794667
• 摩尔折射率: 114.2416 cm^3
• 极化性: 40.6581 Å^3
• 极化表面积: 77.66 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: 2.86
• LOG S: -1.5
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 3