1-{6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane

• ChemBase编号: 643595
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(C(=O)c3sccc3)CC1)non2
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C19H23N7O2S/c27-19(14-6-5-13-29-14)26-11-9-25(10-12-26)18-17(24-7-3-1-2-4-8-24)20-15-16(21-18)23-28-22-15/h5-6,13H,1-4,7-12H2
• InChIKey: AKMJEFYGLIWWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• IUPAC传统名: 1-{6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• 别名: 5-(1-azepanyl)-6-[4-(2-thienylcarbonyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0789402
• LogD (pH = 7.4): 3.0789402
• Log P: 3.0789402
• 摩尔折射率: 115.0755 cm^3
• 极化性: 40.3181 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.28
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3