6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 604455
• 分子式: C20H28N8OS
• 平均质量: 428.55432
• 单一同位素质量: 428.21067856
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C20H28N8OS/c1-2-26-9-11-27(12-10-26)15-5-7-28(8-6-15)20-19(21-14-16-4-3-13-30-16)22-17-18(23-20)25-29-24-17/h3-4,13,15H,2,5-12,14H2,1H3,(H,21,22,24)
• InChIKey: WUYDXZZQTGZBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.210732
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.8500649
• LogD (pH = 7.4): 0.8576234
• Log P: 2.175758
• 摩尔折射率: 123.9683 cm^3
• 极化性: 44.12252 Å^3
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.5
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 5