1-(2-{[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-3-ol

• ChemBase编号: 644255
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c12nc(c(nc1non2)NCCN1CC(O)CCC1)N1CCSCC1
• Canonical SMILES: OC1CCCN(C1)CCNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C15H23N7O2S/c23-11-2-1-4-21(10-11)5-3-16-14-15(22-6-8-25-9-7-22)18-13-12(17-14)19-24-20-13/h11,23H,1-10H2,(H,16,17,19)
• InChIKey: WVNSNRFKVWYNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-3-ol
• 别名: 1-(2-{[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885469
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.0121787
• LogD (pH = 7.4): -0.24713217
• Log P: 0.46293563
• 摩尔折射率: 103.0987 cm^3
• 极化性: 36.24035 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.4
• LOG S: -2.59
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5