2-amino-4-(pyridin-3-yl)-6-(2,4,5-trifluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 677790
• 分子式: C17H9F3N4
• 平均质量: 326.2753696
• 单一同位素质量: 326.07793097
• SMILES: c1(c(nc(c2c(cc(c(c2)F)F)F)cc1c1cnccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C17H9F3N4/c18-13-6-15(20)14(19)4-11(13)16-5-10(9-2-1-3-23-8-9)12(7-21)17(22)24-16/h1-6,8H,(H2,22,24)
• InChIKey: NFQDZIRUYYTSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(pyridin-3-yl)-6-(2,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(pyridin-3-yl)-6-(2,4,5-trifluorophenyl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(2,4,5-trifluorophenyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.123554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2243495
• LogD (pH = 7.4): 3.2673519
• Log P: 3.2679355
• 摩尔折射率: 83.0293 cm^3
• 极化性: 32.381966 Å^3
• 极化表面积: 75.59 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: 1
• Log P: 3.81
• LOG S: -5.1
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2