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

• ChemBase编号: 83133
• 分子式: C11H14N4
• 平均质量: 202.25566
• 单一同位素质量: 202.12184647
• SMILES: N1(c2ncccc2C#N)CCCNCC1
• Canonical SMILES: N#Cc1cccnc1N1CCNCCC1
• InChI: InChI=1S/C11H14N4/c12-9-10-3-1-5-14-11(10)15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-8H2
• InChIKey: KQOHMUWBQXSUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
• 别名: 2-(1,4-diazepan-1-yl)nicotinonitrile; 2-(1,4-Diazepan-1-yl)nicotinonitrile; 2-(Homopiperazin-1-yl)nicotinonitrile; 2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile

登记号

• CAS号: 352018-97-4
• MDL号: MFCD03086210
• PubChem SID: 162070252
• PubChem CID: 2779669

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3393025
• LogD (pH = 7.4): -1.2691926
• Log P: 0.83820236
• 摩尔折射率: 59.9856 cm^3
• 极化性: 22.406084 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.164

产品相关信息

• 纯度: 95%