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

• ChemBase编号: 440593
• 分子式: C17H25N7O2S
• 平均质量: 391.4911
• 单一同位素质量: 391.17904408
• SMILES: c1(nc2c(nc1N1CCSCC1)non2)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C17H25N7O2S/c1-12(25)18-6-5-13-4-2-3-7-24(13)17-16(23-8-10-27-11-9-23)19-14-15(20-17)22-26-21-14/h13H,2-11H2,1H3,(H,18,25)
• InChIKey: VNHAPCIQMRPURM-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-2-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-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.512284
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.29605
• LogD (pH = 7.4): 1.2960501
• Log P: 1.2960501
• 摩尔折射率: 109.8821 cm^3
• 极化性: 38.985924 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: 3.84
• LOG S: -3.46
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5