2-{4-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 694691
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: n1c(c(C#N)cc(c1C)C)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: N#Cc1cc(C)c(nc1c1ccc(cc1)C(N(C)C)C)C
• InChI: InChI=1S/C18H21N3/c1-12-10-17(11-19)18(20-13(12)2)16-8-6-15(7-9-16)14(3)21(4)5/h6-10,14H,1-5H3
• InChIKey: PFKRYZFEUXAUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43976304
• LogD (pH = 7.4): 2.0269995
• Log P: 3.6475086
• 摩尔折射率: 86.9811 cm^3
• 极化性: 34.73326 Å^3
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.28
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 3