2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 543770
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc2c(n1C(C)C)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-15(2)27-19-8-6-5-7-18(19)24-20(27)14-25-9-11-26(12-10-25)21-17(4)22-13-16(3)23-21/h5-8,13,15H,9-12,14H2,1-4H3
• InChIKey: VVVXEHWCYWRRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-isopropyl-1,3-benzodiazole
• 别名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-isopropyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5424455
• LogD (pH = 7.4): 2.395589
• Log P: 2.431219
• 摩尔折射率: 108.6336 cm^3
• 极化性: 42.58727 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4