N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 485907
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(N2CCN(CC(=O)N(CCc3ncccc3)C)CC2)ncccn1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-22(10-6-16-5-2-3-7-19-16)17(25)15-23-11-13-24(14-12-23)18-20-8-4-9-21-18/h2-5,7-9H,6,10-15H2,1H3
• InChIKey: SGKNXEKOYSLPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0605526
• LogD (pH = 7.4): 0.6080748
• Log P: 0.6273631
• 摩尔折射率: 97.4801 cm^3
• 极化性: 36.955517 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.39
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6