methyl 3-[2-amino-3-cyano-6-(4-hydroxyphenyl)pyridin-4-yl]benzoate

• ChemBase编号: 603051
• 分子式: C20H15N3O3
• 平均质量: 345.3514
• 单一同位素质量: 345.11134136
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)O)c1cc(C(=O)OC)ccc1)C#N
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc(nc(c1C#N)N)c1ccc(cc1)O
• InChI: InChI=1S/C20H15N3O3/c1-26-20(25)14-4-2-3-13(9-14)16-10-18(23-19(22)17(16)11-21)12-5-7-15(24)8-6-12/h2-10,24H,1H3,(H2,22,23)
• InChIKey: UIUHFCIZDVRUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-amino-3-cyano-6-(4-hydroxyphenyl)pyridin-4-yl]benzoate
• IUPAC传统名: methyl 3-[2-amino-3-cyano-6-(4-hydroxyphenyl)pyridin-4-yl]benzoate
• 别名: methyl 3-[2-amino-3-cyano-6-(4-hydroxyphenyl)pyridin-4-yl]benzoate

理论计算性质

JChem

• Acid pKa: 8.999544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7557106
• LogD (pH = 7.4): 3.7466755
• Log P: 3.7574139
• 摩尔折射率: 98.5432 cm^3
• 极化性: 39.348152 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: 3.83
• LOG S: -4.67
• 极化表面积: 109.23 Å^2
• 可自由旋转的化学键: 4