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

• ChemBase编号: 859021
• 分子式: C22H30N8O
• 平均质量: 422.5266
• 单一同位素质量: 422.25425762
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C22H30N8O/c1-2-28-12-14-29(15-13-28)18-8-10-30(11-9-18)22-21(23-16-17-6-4-3-5-7-17)24-19-20(25-22)27-31-26-19/h3-7,18H,2,8-16H2,1H3,(H,23,24,26)
• InChIKey: FPAWMWBIJVIDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.732298
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.76299334
• LogD (pH = 7.4): 0.94467545
• Log P: 2.2628765
• 摩尔折射率: 127.0784 cm^3
• 极化性: 45.430992 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: 3.62
• LOG S: -3.53
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 5