4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 54094
• 分子式: C12H15N3
• 平均质量: 201.2676
• 单一同位素质量: 201.1265975
• SMILES: C1CCCN1c1nc(cc(c1C#N)C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC1)C
• InChI: InChI=1S/C12H15N3/c1-9-7-10(2)14-12(11(9)8-13)15-5-3-4-6-15/h7H,3-6H2,1-2H3
• InChIKey: AZAOVFIBBQKZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• 别名: 4,6-Dimethyl-2-pyrrolidin-1-ylnicotinonitrile; 3-Cyano-4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine; 4,6-Dimethyl-2-(pyrrolidin-1-yl)nicotinonitrile; 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile

登记号

• CAS号: 693254-24-9
• MDL号: MFCD04209734
• PubChem SID: 162058857
• PubChem CID: 892982

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3186197
• LogD (pH = 7.4): 2.3641467
• Log P: 2.36476
• 摩尔折射率: 61.5385 cm^3
• 极化性: 22.56691 Å^3
• 极化表面积: 39.92 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

• 熔点: 54 - 56°C
• 疏水性(logP): 2.241

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%