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

• ChemBase编号: 574925
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1c([nH]c2c1cc(CN1CCN(c3ncccn3)CC1)cc2)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H20N6/c1-13-20-15-4-3-14(11-16(15)21-13)12-22-7-9-23(10-8-22)17-18-5-2-6-19-17/h2-6,11H,7-10,12H2,1H3,(H,20,21)
• InChIKey: DIQBUPXDYBFNIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5234712
• LogD (pH = 7.4): 1.5225537
• Log P: 1.8174809
• 摩尔折射率: 91.1108 cm^3
• 极化性: 35.365063 Å^3
• 极化表面积: 60.94 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: 1.29
• LOG S: -3.35
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3