6-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 430617
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2nc(C(=O)N)cnc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1cncc(n1)C(=O)N)C
• InChI: InChI=1S/C16H23N7O/c1-3-14-19-11(2)13(20-14)10-22-4-6-23(7-5-22)15-9-18-8-12(21-15)16(17)24/h8-9H,3-7,10H2,1-2H3,(H2,17,24)(H,19,20)
• InChIKey: NJLJXVZHDARIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.167976
• LogD (pH = 7.4): -0.37113747
• Log P: -0.19501248
• 摩尔折射率: 92.3468 cm^3
• 极化性: 34.327236 Å^3
• 极化表面积: 104.03 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.98
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5