5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 643748
• 分子式: C11H13N5O3
• 平均质量: 263.25262
• 单一同位素质量: 263.1018393
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1nccnc1)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)Cc1nccnc1
• InChI: InChI=1S/C11H13N5O3/c1-16(5-7-4-12-2-3-13-7)6-8-9(10(17)18)15-11(19)14-8/h2-4H,5-6H2,1H3,(H,17,18)(H2,14,15,19)
• InChIKey: HAECGGACMJNPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4065583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.3075666
• LogD (pH = 7.4): -4.982353
• Log P: -4.130915
• 摩尔折射率: 66.5161 cm^3
• 极化性: 24.95227 Å^3
• 极化表面积: 107.45 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: 6
• 质子供体: 3
• Log P: 0.91
• LOG S: -1.9
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5