2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 324387
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(N2CCN(CC2)CCOc2c(c(ccc2)C)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C20H28N4O/c1-15-6-5-7-19(18(15)4)25-13-12-23-8-10-24(11-9-23)20-21-16(2)14-17(3)22-20/h5-7,14H,8-13H2,1-4H3
• InChIKey: PSZAMOISJJJRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• 别名: 2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8345604
• LogD (pH = 7.4): 3.3747416
• Log P: 3.6173177
• 摩尔折射率: 102.9646 cm^3
• 极化性: 38.857162 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.79
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5