2-[2-(2-amino-3-cyano-5-methyl-6-phenylpyridin-4-yl)phenoxy]acetic acid

• ChemBase编号: 656000
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(c(c(nc(c1C)c1ccccc1)N)C#N)c1c(OCC(=O)O)cccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccccc1OCC(=O)O)C)c1ccccc1
• InChI: InChI=1S/C21H17N3O3/c1-13-19(15-9-5-6-10-17(15)27-12-18(25)26)16(11-22)21(23)24-20(13)14-7-3-2-4-8-14/h2-10H,12H2,1H3,(H2,23,24)(H,25,26)
• InChIKey: GYPFDMUBXJVXRU-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]acetic acid
• IUPAC传统名: 2-(2-amino-3-cyano-5-methyl-6-phenylpyridin-4-yl)phenoxyacetic acid
• 别名: [2-(2-amino-3-cyano-5-methyl-6-phenylpyridin-4-yl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4043908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6141249
• LogD (pH = 7.4): 0.44605148
• Log P: 3.396812
• 摩尔折射率: 102.126 cm^3
• 极化性: 40.96007 Å^3
• 极化表面积: 109.23 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: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.07
• 极化表面积: 109.23 Å^2
• 可自由旋转的化学键: 5