1-(pyrimidin-2-yl)-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane

• ChemBase编号: 750799
• 分子式: C17H21N9OS
• 平均质量: 399.47334
• 单一同位素质量: 399.15897734
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(c3ncccn3)CCC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N9OS/c1-3-18-17(19-4-1)26-6-2-5-24(7-8-26)15-16(25-9-11-28-12-10-25)21-14-13(20-15)22-27-23-14/h1,3-4H,2,5-12H2
• InChIKey: IXYOWXLFYUAYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• 别名: 5-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.8553865
• LogD (pH = 7.4): 1.8575419
• Log P: 1.8575695
• 摩尔折射率: 113.8352 cm^3
• 极化性: 39.35726 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.67
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3