4-(piperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 62913
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: c1(c(cnc(n1)N)c1ccc(C(F)(F)F)cc1)C1CNCCC1
• Canonical SMILES: Nc1ncc(c(n1)C1CCCNC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4/c17-16(18,19)12-5-3-10(4-6-12)13-9-22-15(20)23-14(13)11-2-1-7-21-8-11/h3-6,9,11,21H,1-2,7-8H2,(H2,20,22,23)
• InChIKey: BTYTYPUKIUVWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-(piperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• 别名: 4-Piperidin-3-yl-5-(4-trifluoromethyl-phenyl)-pyrimidin-2-ylamine

登记号

• MDL号: MFCD21606170
• PubChem SID: 162028652
• PubChem CID: 66509303

理论计算性质

• Acid pKa: 16.895576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39940816
• LogD (pH = 7.4): 0.4198762
• Log P: 2.8155248
• 摩尔折射率: 83.3477 cm^3
• 极化性: 31.506851 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false