2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 564808
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c1(nonc1C)CC(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H23N7O2/c1-15-17(25-29-24-15)13-19(28)23-14-16-5-4-8-22-20(16)27-11-9-26(10-12-27)18-6-2-3-7-21-18/h2-8H,9-14H2,1H3,(H,23,28)
• InChIKey: NCCZDCBRPPQIOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554799
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.088687
• LogD (pH = 7.4): 1.3931644
• Log P: 1.4581203
• 摩尔折射率: 110.5776 cm^3
• 极化性: 40.282494 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -4.24
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6