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

• ChemBase编号: 445192
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(c2nc(ncc2CC)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1nc2c(n1CC)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-4-17-14-22-16(3)23-21(17)26-12-10-25(11-13-26)15-20-24-18-8-6-7-9-19(18)27(20)5-2/h6-9,14H,4-5,10-13,15H2,1-3H3
• InChIKey: DULZHDBKJQSKRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4835138
• LogD (pH = 7.4): 3.8831036
• Log P: 3.9349718
• 摩尔折射率: 110.2765 cm^3
• 极化性: 42.585327 Å^3
• 极化表面积: 50.08 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: 3.1
• LOG S: -3.49
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5