4-ethyl-N,N-dimethyl-6-[4-(propan-2-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 411227
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1c(nc(cc1N1CCN(CC1)C(C)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H27N5/c1-6-13-11-14(17-15(16-13)18(4)5)20-9-7-19(8-10-20)12(2)3/h11-12H,6-10H2,1-5H3
• InChIKey: ZCZYQYBDZMKFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-[4-(propan-2-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-6-(4-isopropylpiperazin-1-yl)-N,N-dimethylpyrimidin-2-amine
• 别名: 4-ethyl-6-(4-isopropylpiperazin-1-yl)-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.705542
• LogD (pH = 7.4): 2.115382
• Log P: 2.9914753
• 摩尔折射率: 86.2749 cm^3
• 极化性: 31.788918 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.42
• LOG S: -2.28
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4