4-(pyridin-3-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 480835
• 分子式: C18H15F3N4
• 平均质量: 344.3337096
• 单一同位素质量: 344.12488116
• SMILES: C(c1c(C(Nc2nc(c3cnccc3)ccn2)C)cccc1)(F)(F)F
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H15F3N4/c1-12(14-6-2-3-7-15(14)18(19,20)21)24-17-23-10-8-16(25-17)13-5-4-9-22-11-13/h2-12H,1H3,(H,23,24,25)
• InChIKey: BKRMRGWUTPJDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.153718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.009553
• LogD (pH = 7.4): 4.035262
• Log P: 4.0355997
• 摩尔折射率: 90.4745 cm^3
• 极化性: 33.942944 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.95
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5