2-amino-4-(2-methyl-1H-imidazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 474308
• 分子式: C17H12F3N5
• 平均质量: 343.3058896
• 单一同位素质量: 343.10448007
• SMILES: c1(c(c2nc([nH]c2)C)cc(nc1N)c1ccc(C(F)(F)F)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H12F3N5/c1-9-23-8-15(24-9)12-6-14(25-16(22)13(12)7-21)10-2-4-11(5-3-10)17(18,19)20/h2-6,8H,1H3,(H2,22,25)(H,23,24)
• InChIKey: MDZASBNRAJCMPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6459255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.446036
• LogD (pH = 7.4): 3.283362
• Log P: 3.3257957
• 摩尔折射率: 87.5342 cm^3
• 极化性: 33.811337 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.34
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 3