2-amino-4-(1-methyl-1H-imidazol-5-yl)-6-[2-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 846245
• 分子式: C17H12F3N5
• 平均质量: 343.3058896
• 单一同位素质量: 343.10448007
• SMILES: c1(c(c(nc(c1)c1c(C(F)(F)F)cccc1)N)C#N)c1n(cnc1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cncn1C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H12F3N5/c1-25-9-23-8-15(25)11-6-14(24-16(22)12(11)7-21)10-4-2-3-5-13(10)17(18,19)20/h2-6,8-9H,1H3,(H2,22,24)
• InChIKey: OTWKMUQGNITUOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.077093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.536537
• LogD (pH = 7.4): 2.9402728
• Log P: 2.960558
• 摩尔折射率: 88.2397 cm^3
• 极化性: 33.803825 Å^3
• 极化表面积: 80.52 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: 1
• Log P: 4.11
• LOG S: -5.48
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3