2-{2-[2-amino-3-cyano-5-ethyl-6-(propan-2-yl)pyridin-4-yl]phenoxy}-N,N-dimethylacetamide

• ChemBase编号: 736045
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(c(nc(c1CC)C(C)C)N)C#N)c1c(OCC(=O)N(C)C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccccc1OCC(=O)N(C)C)CC)C(C)C
• InChI: InChI=1S/C21H26N4O2/c1-6-14-19(16(11-22)21(23)24-20(14)13(2)3)15-9-7-8-10-17(15)27-12-18(26)25(4)5/h7-10,13H,6,12H2,1-5H3,(H2,23,24)
• InChIKey: VXNIPKUEQYBVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-amino-3-cyano-5-ethyl-6-(propan-2-yl)pyridin-4-yl]phenoxy}-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-(2-amino-3-cyano-5-ethyl-6-isopropylpyridin-4-yl)phenoxy]-N,N-dimethylacetamide
• 别名: 2-[2-(2-amino-3-cyano-5-ethyl-6-isopropylpyridin-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): 3.3075032
• LogD (pH = 7.4): 3.3178964
• Log P: 3.3180304
• 摩尔折射率: 107.3713 cm^3
• 极化性: 41.66286 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.95
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 6