2-amino-4,5-dimethyl-1-[2-(piperazin-1-yl)ethyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 253183
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c(n(c(c1C)C)CCN1CCNCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)CCN1CCNCC1
• InChI: InChI=1S/C13H21N5/c1-10-11(2)18(13(15)12(10)9-14)8-7-17-5-3-16-4-6-17/h16H,3-8,15H2,1-2H3
• InChIKey: YZYZIZCMDVHBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4,5-dimethyl-1-[2-(piperazin-1-yl)ethyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 2-amino-4,5-dimethyl-1-[2-(piperazin-1-yl)ethyl]pyrrole-3-carbonitrile
• 别名: 2-amino-4,5-dimethyl-1-(2-piperazin-1-ylethyl)-1H-pyrrole-3-carbonitrile

登记号

• MDL号: MFCD08729240
• PubChem SID: 164309093
• PubChem CID: 16227677

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6063235
• LogD (pH = 7.4): -1.2693202
• Log P: 0.58896613
• 摩尔折射率: 74.3542 cm^3
• 极化性: 27.828236 Å^3
• 极化表面积: 70.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.863

产品相关信息

• 纯度: 95%