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

• ChemBase编号: 663604
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: n1c2c(nc(c1N1CC(CNC(=O)C)CCC1)N1CCSCC1)non2
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C16H23N7O2S/c1-11(24)17-9-12-3-2-4-23(10-12)16-15(22-5-7-26-8-6-22)18-13-14(19-16)21-25-20-13/h12H,2-10H2,1H3,(H,17,24)
• InChIKey: BQCHSOWYMKBOFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4509115
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8362761
• LogD (pH = 7.4): 0.8362762
• Log P: 0.8362762
• 摩尔折射率: 105.3557 cm^3
• 极化性: 37.157753 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.61
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4