3-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 756072
• 分子式: C18H27ClN6
• 平均质量: 362.90018
• 单一同位素质量: 362.19857257
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H27ClN6/c1-4-5-6-16-22-15(17(19)23-16)12-24-7-9-25(10-8-24)18-14(3)20-11-13(2)21-18/h11H,4-10,12H2,1-3H3,(H,22,23)
• InChIKey: RDJGVUNYVSAPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

理论计算性质

JChem

• Acid pKa: 10.318135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6503767
• LogD (pH = 7.4): 2.0601056
• Log P: 2.0695305
• 摩尔折射率: 101.8401 cm^3
• 极化性: 38.813217 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.49
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6