2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 767078
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(N2CCN(CC(=O)N(CC=C)CC=C)CC2)c(C#N)nccn1
• Canonical SMILES: C=CCN(C(=O)CN1CCN(CC1)c1nccnc1C#N)CC=C
• InChI: InChI=1S/C17H22N6O/c1-3-7-22(8-4-2)16(24)14-21-9-11-23(12-10-21)17-15(13-18)19-5-6-20-17/h3-6H,1-2,7-12,14H2
• InChIKey: MJQMODFWAIHJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.37424448
• LogD (pH = 7.4): 0.8972299
• Log P: 0.91036093
• 摩尔折射率: 93.9116 cm^3
• 极化性: 35.142056 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.5
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 7