2-cyano-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}benzamide

• ChemBase编号: 358483
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(N2CCN(CC2)CCNC(=O)c2c(C#N)cccc2)ncccn1
• Canonical SMILES: N#Cc1ccccc1C(=O)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N6O/c19-14-15-4-1-2-5-16(15)17(25)20-8-9-23-10-12-24(13-11-23)18-21-6-3-7-22-18/h1-7H,8-13H2,(H,20,25)
• InChIKey: AGFUNASZCJFWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}benzamide
• IUPAC传统名: 2-cyano-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}benzamide
• 别名: 2-cyano-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.6578665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.55540097
• LogD (pH = 7.4): 1.382867
• Log P: 1.4158183
• 摩尔折射率: 96.9327 cm^3
• 极化性: 35.79025 Å^3
• 极化表面积: 85.15 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.41
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5