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

• ChemBase编号: 835462
• 分子式: C17H13F3N4
• 平均质量: 330.3071296
• 单一同位素质量: 330.1092311
• SMILES: C(c1c(CNc2nc(c3ncccc3)ccn2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CNc1nccc(n1)c1ccccn1)(F)F
• InChI: InChI=1S/C17H13F3N4/c18-17(19,20)13-6-2-1-5-12(13)11-23-16-22-10-8-15(24-16)14-7-3-4-9-21-14/h1-10H,11H2,(H,22,23,24)
• InChIKey: VYXWMOJUYOMWMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0026593
• LogD (pH = 7.4): 4.0048466
• Log P: 4.0048747
• 摩尔折射率: 85.6837 cm^3
• 极化性: 32.117188 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: 2.98
• LOG S: -4.49
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5