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

• ChemBase编号: 718873
• 分子式: C17H14FN5
• 平均质量: 307.3249632
• 单一同位素质量: 307.12332369
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)F)N)C#N)nc([nH]c1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]c(n1)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H14FN5/c1-9-15(14-8-21-10(2)22-14)13(7-19)17(20)23-16(9)11-3-5-12(18)6-4-11/h3-6,8H,1-2H3,(H2,20,23)(H,21,22)
• InChIKey: COGVBGPRXVKVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2285168
• LogD (pH = 7.4): 3.062212
• Log P: 3.1040707
• 摩尔折射率: 86.8181 cm^3
• 极化性: 34.30581 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2