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

• ChemBase编号: 778761
• 分子式: C17H25N7O2S
• 平均质量: 391.4911
• 单一同位素质量: 391.17904408
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(CC1)CCNC(=O)C)non2
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C17H25N7O2S/c1-12(25)18-5-2-13-3-6-23(7-4-13)16-17(24-8-10-27-11-9-24)20-15-14(19-16)21-26-22-15/h13H,2-11H2,1H3,(H,18,25)
• InChIKey: ZWWXCPVJYNTFQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439271
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1613343
• LogD (pH = 7.4): 1.1613344
• Log P: 1.1613344
• 摩尔折射率: 110.1325 cm^3
• 极化性: 38.985977 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.72
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5