ammonium 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

• ChemBase编号: 798488
• 分子式: C14H21N4O3+
• 平均质量: 293.34154
• 单一同位素质量: 293.16136555
• SMILES: [NH4+].n1c(c(cc(c1)C)C(=O)O)C1=NC(C(=O)N1)(C(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C.[NH4+]
• InChI: InChI=1S/C14H17N3O3.H3N/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10;/h5-7H,1-4H3,(H,18,19)(H,16,17,20);1H3/p+1
• InChIKey: FBJUTZMAUXJMMH-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: ammonium 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC传统名: ammonium imazapic
• 别名: 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1h-imidazol-2-yl)-5-methyl-3-pyridinecarboxylic acid monoammonium salt

登记号

• CAS号: 104098-49-9

理论计算性质

• Acid pKa: 3.6784585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.122167386
• LogD (pH = 7.4): -1.349883
• Log P: 1.8283861
• 摩尔折射率: 73.0683 cm^3
• 极化性: 27.663776 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%