2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 849827
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2c(c(nc(c2)c2ccc(cc2)OC)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C19H19N5O/c1-4-17-22-11(2)18(24-17)14-9-16(23-19(21)15(14)10-20)12-5-7-13(25-3)8-6-12/h5-9H,4H2,1-3H3,(H2,21,23)(H,22,24)
• InChIKey: LEFUWFSPRZSIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-(4-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.507972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6984875
• LogD (pH = 7.4): 2.6022954
• Log P: 2.6563327
• 摩尔折射率: 97.4916 cm^3
• 极化性: 39.037415 Å^3
• 极化表面积: 100.61 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: 2
• Log P: 3.78
• LOG S: -5.12
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 4