2-amino-6-(3,5-difluorophenyl)-4-(2,3-dimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 787030
• 分子式: C20H15F2N3O2
• 平均质量: 367.3488064
• 单一同位素质量: 367.11323318
• SMILES: c1(c(c(nc(c1)c1cc(cc(c1)F)F)N)C#N)c1c(c(OC)ccc1)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1OC)OC)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H15F2N3O2/c1-26-18-5-3-4-14(19(18)27-2)15-9-17(25-20(24)16(15)10-23)11-6-12(21)8-13(22)7-11/h3-9H,1-2H3,(H2,24,25)
• InChIKey: WPIFAZXZXMIAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-difluorophenyl)-4-(2,3-dimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-difluorophenyl)-4-(2,3-dimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-difluorophenyl)-4-(2,3-dimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.178242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0272985
• LogD (pH = 7.4): 4.02756
• Log P: 4.0275636
• 摩尔折射率: 97.8962 cm^3
• 极化性: 38.64209 Å^3
• 极化表面积: 81.16 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: 4.04
• LOG S: -5.59
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4