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

• ChemBase编号: 706140
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c(c(nc(c2)c2ccc(cc2)O)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)c1ccc(cc1)O
• InChI: InChI=1S/C18H17N5O/c1-3-16-21-10(2)17(23-16)13-8-15(22-18(20)14(13)9-19)11-4-6-12(24)7-5-11/h4-8,24H,3H2,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: VHESXDBYXIKBFX-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-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-(4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.997113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5524336
• LogD (pH = 7.4): 2.44558
• Log P: 2.5104387
• 摩尔折射率: 93.0093 cm^3
• 极化性: 37.116684 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.19
• LOG S: -3.94
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 3