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

• ChemBase编号: 369618
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)O)OC)c1cc(C(=O)OC)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)C(=O)OC)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H17N3O4/c1-27-19-9-13(6-7-18(19)25)17-10-15(16(11-22)20(23)24-17)12-4-3-5-14(8-12)21(26)28-2/h3-10,25H,1-2H3,(H2,23,24)
• InChIKey: DBFYWKDBPRSFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.000718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5983217
• LogD (pH = 7.4): 3.589045
• Log P: 3.5997427
• 摩尔折射率: 105.0064 cm^3
• 极化性: 41.849304 Å^3
• 极化表面积: 118.46 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: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.09
• 极化表面积: 118.46 Å^2
• 可自由旋转的化学键: 5