5-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 832465
• 分子式: C12H18F3N5
• 平均质量: 289.3000296
• 单一同位素质量: 289.15143026
• SMILES: n1c(N2CCN(CC(F)(F)F)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)CC(F)(F)F)N
• InChI: InChI=1S/C12H18F3N5/c1-2-9-7-17-11(16)18-10(9)20-5-3-19(4-6-20)8-12(13,14)15/h7H,2-6,8H2,1H3,(H2,16,17,18)
• InChIKey: KDDACNFILBDCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.559374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1519438
• LogD (pH = 7.4): 2.2152321
• Log P: 2.3623028
• 摩尔折射率: 73.2532 cm^3
• 极化性: 25.617216 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.66
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4