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

• ChemBase编号: 505418
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1[nH]c(nc1C)CC)C)c1cnn(c1)C
• InChI: InChI=1S/C17H19N7/c1-5-13-21-10(3)16(22-13)14-9(2)15(11-7-20-24(4)8-11)23-17(19)12(14)6-18/h7-8H,5H2,1-4H3,(H2,19,23)(H,21,22)
• InChIKey: WMIAUMXMCWMNPN-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)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.521637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7984924
• LogD (pH = 7.4): 1.7012558
• Log P: 1.7552855
• 摩尔折射率: 104.973 cm^3
• 极化性: 36.83608 Å^3
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 3