4-{6-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine

• ChemBase编号: 334184
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCN(c3nc(ccc3)C)CC1)non2
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C18H22N8O2/c1-13-3-2-4-14(19-13)24-5-7-25(8-6-24)17-18(26-9-11-27-12-10-26)21-16-15(20-17)22-28-23-16/h2-4H,5-12H2,1H3
• InChIKey: WEGOQRPELPSUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-6-(4-morpholinyl)[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): 0.46032634
• LogD (pH = 7.4): 1.7653599
• Log P: 1.9708302
• 摩尔折射率: 108.822 cm^3
• 极化性: 37.80054 Å^3
• 极化表面积: 96.54 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: 3.23
• LOG S: -3.19
• 极化表面积: 96.54 Å^2
• 可自由旋转的化学键: 3