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

• ChemBase编号: 569853
• 分子式: C18H22N8OS
• 平均质量: 398.48528
• 单一同位素质量: 398.16372836
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3ncccc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H22N8OS/c1-2-4-19-14(3-1)13-24-5-7-25(8-6-24)17-18(26-9-11-28-12-10-26)21-16-15(20-17)22-27-23-16/h1-4H,5-13H2
• InChIKey: XFHQFSXEXSOYRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.9688945
• LogD (pH = 7.4): 1.7134377
• Log P: 1.7394865
• 摩尔折射率: 113.7945 cm^3
• 极化性: 40.580894 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.09
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4