4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 427800
• 分子式: C21H17F3N4O
• 平均质量: 398.3810896
• 单一同位素质量: 398.13544584
• SMILES: c1(c(c(cc(n1)C)C)C#N)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H17F3N4O/c1-13-9-14(2)28-19(18(13)11-25)27-12-15-5-4-8-26-20(15)29-17-7-3-6-16(10-17)21(22,23)24/h3-10H,12H2,1-2H3,(H,27,28)
• InChIKey: OLBDAYVXMXKSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.12923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.740558
• LogD (pH = 7.4): 4.802243
• Log P: 4.8030906
• 摩尔折射率: 104.7464 cm^3
• 极化性: 37.817566 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.61
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5