2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 319437
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(N2CCN(C(=O)c3c(c4ncc[nH]4)cccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H22N6O/c1-14-13-15(2)24-20(23-14)26-11-9-25(10-12-26)19(27)17-6-4-3-5-16(17)18-21-7-8-22-18/h3-8,13H,9-12H2,1-2H3,(H,21,22)
• InChIKey: AJOZXXREHVNRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• 别名: 2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• Acid pKa: 12.354417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2567194
• LogD (pH = 7.4): 1.9132538
• Log P: 1.9337943
• 摩尔折射率: 115.3281 cm^3
• 极化性: 39.352295 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3