2-ethyl-4-methyl-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-imidazole

• ChemBase编号: 819064
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1([nH]c(nc1C)CC)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN2C(C1)CN(CC2)C)C
• InChI: InChI=1S/C15H27N5/c1-4-15-16-12(2)14(17-15)11-19-6-8-20-7-5-18(3)9-13(20)10-19/h13H,4-11H2,1-3H3,(H,16,17)
• InChIKey: AZEUKXCPFUTTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-ethyl-4-methyl-5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-imidazole
• 别名: 2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.463406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3568087
• LogD (pH = 7.4): -1.2979366
• Log P: 0.42515066
• 摩尔折射率: 82.8625 cm^3
• 极化性: 32.21074 Å^3
• 极化表面积: 38.4 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: 1.37
• LOG S: -1.39
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 3