2-amino-4-(pyridin-3-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 771314
• 分子式: C18H11F3N4
• 平均质量: 340.3019496
• 单一同位素质量: 340.09358103
• SMILES: c1(c(nc(cc1c1cnccc1)c1cc(C(F)(F)F)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H11F3N4/c19-18(20,21)13-5-1-3-11(7-13)16-8-14(12-4-2-6-24-10-12)15(9-22)17(23)25-16/h1-8,10H,(H2,23,25)
• InChIKey: UCOMCDLZTXWWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(pyridin-3-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(pyridin-3-yl)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2'-amino-6'-[3-(trifluoromethyl)phenyl]-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.233532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.673591
• LogD (pH = 7.4): 3.7170877
• Log P: 3.7176783
• 摩尔折射率: 88.3538 cm^3
• 极化性: 34.303585 Å^3
• 极化表面积: 75.59 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: 4.3
• LOG S: -5.62
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3