2-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 825188
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc(on1)CN1CCN(Cc2ncccc2C)CC1)c1nccnc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C18H21N7O/c1-14-3-2-4-20-16(14)12-24-7-9-25(10-8-24)13-17-22-18(23-26-17)15-11-19-5-6-21-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: FLDJNNWTPDGOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC传统名: 2-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 2-[5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.014297893
• LogD (pH = 7.4): 1.078948
• Log P: 1.1452546
• 摩尔折射率: 108.2939 cm^3
• 极化性: 37.77524 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.41
• LOG S: 0.23
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5