1-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane

• ChemBase编号: 689973
• 分子式: C21H34N8O
• 平均质量: 414.54766
• 单一同位素质量: 414.28555775
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(N3CCN(CC3)CC)CC1)non2
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C21H34N8O/c1-2-26-13-15-27(16-14-26)17-7-11-29(12-8-17)21-20(28-9-5-3-4-6-10-28)22-18-19(23-21)25-30-24-18/h17H,2-16H2,1H3
• InChIKey: SLIQVKJUBGXHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• IUPAC传统名: 1-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• 别名: 5-(1-azepanyl)-6-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl][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): -0.55614424
• LogD (pH = 7.4): 1.1519881
• Log P: 2.468604
• 摩尔折射率: 123.4436 cm^3
• 极化性: 44.3303 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: 3.98
• LOG S: -2.07
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 3