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

• ChemBase编号: 578554
• 分子式: C19H30N8OS
• 平均质量: 418.5595
• 单一同位素质量: 418.22632862
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(N3CCN(CC3)CC)CC1)non2
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C19H30N8OS/c1-2-24-7-9-25(10-8-24)15-3-5-26(6-4-15)18-19(27-11-13-29-14-12-27)21-17-16(20-18)22-28-23-17/h15H,2-14H2,1H3
• InChIKey: HBUGOTAWNXENNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]-6-(4-thiomorpholinyl)[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): -1.4898249
• LogD (pH = 7.4): 0.21834679
• Log P: 1.534828
• 摩尔折射率: 122.0607 cm^3
• 极化性: 43.72481 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: 2.87
• LOG S: -1.37
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 3