4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 718266
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(C(C1)C(=O)O)C)C
• InChI: InChI=1S/C13H22N4O2/c1-4-12-14-9(2)10(15-12)7-17-6-5-16(3)11(8-17)13(18)19/h11H,4-8H2,1-3H3,(H,14,15)(H,18,19)
• InChIKey: XJTQHOJUZWHJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5265202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6370282
• LogD (pH = 7.4): -2.5785367
• Log P: -2.5564435
• 摩尔折射率: 72.9721 cm^3
• 极化性: 28.254232 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.44
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4