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

• ChemBase编号: 660651
• 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(Cc1nc(c[nH]1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C11H15N5O3/c1-6-3-12-8(13-6)5-16(2)4-7-9(10(17)18)15-11(19)14-7/h3H,4-5H2,1-2H3,(H,12,13)(H,17,18)(H2,14,15,19)
• InChIKey: WEHNIQACQQKHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-({methyl[(4-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: 2.6502953
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.0368187
• LogD (pH = 7.4): -4.025656
• Log P: -2.994132
• 摩尔折射率: 68.2254 cm^3
• 极化性: 25.32684 Å^3
• 极化表面积: 110.35 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: 4
• Log P: 1.7
• LOG S: -2.59
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 5