5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-2-methoxypyrimidine

• ChemBase编号: 855674
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(C(CN(Cc2cnc(nc2)OC)CC1)(C)C)CC
• Canonical SMILES: CCN1CCN(CC1(C)C)Cc1cnc(nc1)OC
• InChI: InChI=1S/C14H24N4O/c1-5-18-7-6-17(11-14(18,2)3)10-12-8-15-13(19-4)16-9-12/h8-9H,5-7,10-11H2,1-4H3
• InChIKey: FOKRRKSGJWJMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-2-methoxypyrimidine
• IUPAC传统名: 5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-2-methoxypyrimidine
• 别名: 5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-2-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6417192
• LogD (pH = 7.4): 0.050686996
• Log P: 1.4133263
• 摩尔折射率: 77.5299 cm^3
• 极化性: 29.958855 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.27
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4