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

• ChemBase编号: 505428
• 分子式: C20H15F3N4O
• 平均质量: 384.3545096
• 单一同位素质量: 384.11979578
• SMILES: c1(c(C#N)ccc(n1)C)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: N#Cc1ccc(nc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H15F3N4O/c1-13-7-8-14(11-24)18(27-13)26-12-15-4-3-9-25-19(15)28-17-6-2-5-16(10-17)20(21,22)23/h2-10H,12H2,1H3,(H,26,27)
• InChIKey: ULJUVLJETCPTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.998526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.282862
• LogD (pH = 7.4): 4.2895827
• Log P: 4.2896695
• 摩尔折射率: 99.7052 cm^3
• 极化性: 36.065876 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: 3.34
• LOG S: -5.12
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5