1-[(3-methylpyridin-2-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase编号: 409391
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(Cc3ncccc3C)CC1)non2
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C20H26N8O/c1-15-6-5-7-21-16(15)14-26-10-12-28(13-11-26)20-19(27-8-3-2-4-9-27)22-17-18(23-20)25-29-24-17/h5-7H,2-4,8-14H2,1H3
• InChIKey: CWXWDOVLYWDIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-6-(1-piperidinyl)[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): 1.745911
• LogD (pH = 7.4): 2.6956217
• Log P: 2.7421153
• 摩尔折射率: 115.6176 cm^3
• 极化性: 41.108944 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: 3.84
• LOG S: -2.67
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4