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

• ChemBase编号: 384714
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c([nH]c(=O)[nH]1)CN(C(c1cnccc1)C)C)C(=O)O
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C13H16N4O3/c1-8(9-4-3-5-14-6-9)17(2)7-10-11(12(18)19)16-13(20)15-10/h3-6,8H,7H2,1-2H3,(H,18,19)(H2,15,16,20)
• InChIKey: DJDQYZWLTKNXSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5558226
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6786013
• LogD (pH = 7.4): -2.9537573
• Log P: -2.6782393
• 摩尔折射率: 73.614 cm^3
• 极化性: 27.62409 Å^3
• 极化表面积: 94.56 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: 2.26
• LOG S: -1.84
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5