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

• ChemBase编号: 846875
• 分子式: C16H10F3N5
• 平均质量: 329.2793096
• 单一同位素质量: 329.08883001
• SMILES: c1(c(c(nc(c1)c1cc(c(c(c1)F)F)F)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C16H10F3N5/c1-7-15(23-6-22-7)9-4-13(24-16(21)10(9)5-20)8-2-11(17)14(19)12(18)3-8/h2-4,6H,1H3,(H2,21,24)(H,22,23)
• InChIKey: AVQLDCXOIHJPBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.182404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8175697
• LogD (pH = 7.4): 2.3962998
• Log P: 2.4185092
• 摩尔折射率: 82.61 cm^3
• 极化性: 31.877146 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: 3.48
• LOG S: -4.84
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2