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

• ChemBase编号: 604705
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1n(ccn1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1nccn1C)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C11H15N5O3/c1-15(6-8-12-3-4-16(8)2)5-7-9(10(17)18)14-11(19)13-7/h3-4H,5-6H2,1-2H3,(H,17,18)(H2,13,14,19)
• InChIKey: DIMGYYHQBFNDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7399812
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4988031
• LogD (pH = 7.4): -3.5728843
• Log P: -2.4531684
• 摩尔折射率: 68.5306 cm^3
• 极化性: 25.322248 Å^3
• 极化表面积: 99.49 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: 3
• Log P: 1.48
• LOG S: -2.4
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5