4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]thiomorpholine

• ChemBase编号: 841083
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCSCC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C12H16N6OS/c1-2-4-17(3-1)11-12(18-5-7-20-8-6-18)14-10-9(13-11)15-19-16-10/h1-8H2
• InChIKey: OMHMHNZGWWRWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]thiomorpholine
• IUPAC传统名: 4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]thiomorpholine
• 别名: 5-(1-pyrrolidinyl)-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7098918
• LogD (pH = 7.4): 1.7098918
• Log P: 1.7098918
• 摩尔折射率: 83.3519 cm^3
• 极化性: 28.559328 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.86
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 2