4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase编号: 851130
• 分子式: C18H22N8OS
• 平均质量: 398.48528
• 单一同位素质量: 398.16372836
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3cnccc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N8OS/c1-2-14(12-19-3-1)13-24-4-6-25(7-5-24)17-18(26-8-10-28-11-9-26)21-16-15(20-17)22-27-23-16/h1-3,12H,4-11,13H2
• InChIKey: ZKTREKFWFDCOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[4-(3-pyridinylmethyl)-1-piperazinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 摩尔折射率: 114.3167 cm^3
• 极化性: 40.580082 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.19783607
• LogD (pH = 7.4): 1.5265495
• Log P: 1.6580145

Provided by Chembridge

• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.73