6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-N,N-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 378748
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1c2c(nc(c1N1CCN(c3cc(nc(c3)C)C)CC1)N(C)C)non2
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)c1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C17H22N8O/c1-11-9-13(10-12(2)18-11)24-5-7-25(8-6-24)17-16(23(3)4)19-14-15(20-17)22-26-21-14/h9-10H,5-8H2,1-4H3
• InChIKey: HARMFTXKJGHSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-N,N-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-N,N-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.26
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.18516038
• LogD (pH = 7.4): 0.11416584
• Log P: 1.7262433
• 摩尔折射率: 104.0255 cm^3
• 极化性: 35.87573 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 8