5-ethyl-4-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-methylpyrimidine

• ChemBase编号: 343039
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(N2CC(N(CC2)C(C)C)CC)nc(ncc1CC)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nc(C)ncc1CC
• InChI: InChI=1S/C16H28N4/c1-6-14-10-17-13(5)18-16(14)19-8-9-20(12(3)4)15(7-2)11-19/h10,12,15H,6-9,11H2,1-5H3
• InChIKey: SQEGIXNCGWGFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-(3-ethyl-4-isopropylpiperazin-1-yl)-2-methylpyrimidine
• 别名: 5-ethyl-4-(3-ethyl-4-isopropylpiperazin-1-yl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5862386
• LogD (pH = 7.4): 2.7311919
• Log P: 3.794872
• 摩尔折射率: 85.8913 cm^3
• 极化性: 32.42295 Å^3
• 极化表面积: 32.26 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: 3.06
• LOG S: -2.82
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4