2-amino-4-phenyl-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 738212
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(nc(c2c(c(c(cc2)OC)OC)OC)cc1c1ccccc1)N)C#N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nc(N)c(c(c1)c1ccccc1)C#N
• InChI: InChI=1S/C21H19N3O3/c1-25-18-10-9-14(19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(23)24-17/h4-11H,1-3H3,(H2,23,24)
• InChIKey: HJKNLTCJNYHDTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.211493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5841992
• LogD (pH = 7.4): 3.5844848
• Log P: 3.5844884
• 摩尔折射率: 103.9266 cm^3
• 极化性: 41.897938 Å^3
• 极化表面积: 90.39 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.14
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5