{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propyl}diethylamine

• ChemBase编号: 793885
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: c1(N2CCN(CC2)CCCN(CC)CC)nc(cnc1C)C
• Canonical SMILES: CCN(CCCN1CCN(CC1)c1nc(C)cnc1C)CC
• InChI: InChI=1S/C17H31N5/c1-5-20(6-2)8-7-9-21-10-12-22(13-11-21)17-16(4)18-14-15(3)19-17/h14H,5-13H2,1-4H3
• InChIKey: MRVRHSQJSYVULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propyl}diethylamine
• IUPAC传统名: {3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propyl}diethylamine
• 别名: 3-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-N,N-diethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9586415
• LogD (pH = 7.4): -1.6302418
• Log P: 1.1424824
• 摩尔折射率: 94.1011 cm^3
• 极化性: 35.793934 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.61
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4