2-[2-(dimethylamino)phenyl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 628334
• 分子式: C16H17N3
• 平均质量: 251.32628
• 单一同位素质量: 251.14224756
• SMILES: c1(nc(c(cc1C#N)C)C)c1c(N(C)C)cccc1
• Canonical SMILES: N#Cc1cc(C)c(nc1c1ccccc1N(C)C)C
• InChI: InChI=1S/C16H17N3/c1-11-9-13(10-17)16(18-12(11)2)14-7-5-6-8-15(14)19(3)4/h5-9H,1-4H3
• InChIKey: YJLFSHWJOFPZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)phenyl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(dimethylamino)phenyl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[2-(dimethylamino)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): 3.3851233
• LogD (pH = 7.4): 3.3974216
• Log P: 3.3975806
• 摩尔折射率: 78.4482 cm^3
• 极化性: 30.634722 Å^3
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.08
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 2