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

• ChemBase编号: 679048
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1nc(sc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C11H14N4O3S/c1-6-12-7(5-19-6)3-15(2)4-8-9(10(16)17)14-11(18)13-8/h5H,3-4H2,1-2H3,(H,16,17)(H2,13,14,18)
• InChIKey: RNDRWYDEFPNFLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4775894
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0528023
• LogD (pH = 7.4): -3.7474964
• Log P: -2.9191892
• 摩尔折射率: 70.479 cm^3
• 极化性: 26.319405 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: 2.29
• LOG S: -3.21
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5