3-(1,4-diazepan-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 74679
• 分子式: C10H13N5
• 平均质量: 203.24372
• 单一同位素质量: 203.11709544
• SMILES: n1c(c(ncc1)N1CCCNCC1)C#N
• Canonical SMILES: N#Cc1nccnc1N1CCNCCC1
• InChI: InChI=1S/C10H13N5/c11-8-9-10(14-4-3-13-9)15-6-1-2-12-5-7-15/h3-4,12H,1-2,5-7H2
• InChIKey: DUCLAEBKVVQXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepan-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(1,4-diazepan-1-yl)pyrazine-2-carbonitrile
• 别名: 2-Cyano-3-(homopiperazin-1-yl)pyrazine; 3-(1,4-Diazepan-1-yl)pyrazine-2-carbonitrile

登记号

• MDL号: MFCD06408964
• PubChem SID: 162039598
• PubChem CID: 18526471

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1646907
• LogD (pH = 7.4): -2.059969
• Log P: 0.0063802456
• 摩尔折射率: 57.4567 cm^3
• 极化性: 21.52639 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true