2-[2-(2-amino-3-cyano-5-methyl-6-phenylpyridin-4-yl)phenoxy]-N,N-dimethylacetamide

• ChemBase编号: 500257
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(c(c(nc(c1C)c1ccccc1)N)C#N)c1c(OCC(=O)N(C)C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccccc1OCC(=O)N(C)C)C)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-15-21(17-11-7-8-12-19(17)29-14-20(28)27(2)3)18(13-24)23(25)26-22(15)16-9-5-4-6-10-16/h4-12H,14H2,1-3H3,(H2,25,26)
• InChIKey: GIVRYFCPAJOZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-amino-3-cyano-5-methyl-6-phenylpyridin-4-yl)phenoxy]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-(2-amino-3-cyano-5-methyl-6-phenylpyridin-4-yl)phenoxy]-N,N-dimethylacetamide
• 别名: 2-[2-(2-amino-3-cyano-5-methyl-6-phenylpyridin-4-yl)phenoxy]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.647995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.530376
• LogD (pH = 7.4): 3.531629
• Log P: 3.531645
• 摩尔折射率: 113.7416 cm^3
• 极化性: 45.372917 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.03
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 5