4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidin-2-amine dihydrochloride

• ChemBase编号: 62327
• 分子式: C10H15Cl2F3N4
• 平均质量: 319.1541096
• 单一同位素质量: 318.06258652
• SMILES: C(c1nc(nc(c1)C1CNCCC1)N)(F)(F)F.Cl.Cl
• Canonical SMILES: Nc1nc(cc(n1)C(F)(F)F)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H13F3N4.2ClH/c11-10(12,13)8-4-7(16-9(14)17-8)6-2-1-3-15-5-6;;/h4,6,15H,1-3,5H2,(H2,14,16,17);2*1H
• InChIKey: NEQUWZRJQAOYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidin-2-amine dihydrochloride
• IUPAC传统名: 4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidin-2-amine dihydrochloride
• 别名: 4-Piperidin-3-yl-6-trifluoromethyl-pyrimidin-2-ylamine dihydrochloride

登记号

• MDL号: MFCD21605918
• PubChem SID: 162028066
• PubChem CID: 71298667

理论计算性质

• Acid pKa: 16.246403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6374855
• LogD (pH = 7.4): -0.65732193
• Log P: 1.5541499
• 摩尔折射率: 57.8395 cm^3
• 极化性: 20.825762 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2
• 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