2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 864849
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6/c1-3-6-16-13-21-15(2)22-20(16)26-11-9-25(10-12-26)14-19-23-17-7-4-5-8-18(17)24-19/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: NPAAUSUSXCUKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.520594
• LogD (pH = 7.4): 3.7322493
• Log P: 3.7698402
• 摩尔折射率: 105.2322 cm^3
• 极化性: 40.82265 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.08
• LOG S: -3.38
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5