ethyl 4-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carboxylate

• ChemBase编号: 864989
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(C(=O)OCC)CC1)non2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C17H25N7O3/c1-2-26-17(25)24-11-9-23(10-12-24)16-15(22-7-5-3-4-6-8-22)18-13-14(19-16)21-27-20-13/h2-12H2,1H3
• InChIKey: PSWKDJFEVHFEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2879834
• LogD (pH = 7.4): 2.2879834
• Log P: 2.2879834
• 摩尔折射率: 103.8873 cm^3
• 极化性: 36.658443 Å^3
• 极化表面积: 100.72 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: 4.43
• LOG S: -4.27
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 2