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

• ChemBase编号: 763311
• 分子式: C17H27N7O2S
• 平均质量: 393.50698
• 单一同位素质量: 393.19469414
• SMILES: c12nc(c(nc1non2)NCC1CN(CCC1)CCOC)N1CCSCC1
• Canonical SMILES: COCCN1CCCC(C1)CNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C17H27N7O2S/c1-25-8-5-23-4-2-3-13(12-23)11-18-16-17(24-6-9-27-10-7-24)20-15-14(19-16)21-26-22-15/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: YOLJNXYKJCNUDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.110596
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8977753
• LogD (pH = 7.4): -0.20274742
• Log P: 1.1508167
• 摩尔折射率: 112.7899 cm^3
• 极化性: 39.969753 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.99
• LOG S: -2.98
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6