4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid

• ChemBase编号: 276239
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(nc[nH]c1C)CNc1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1NCc1nc[nH]c1C)C(=O)O
• InChI: InChI=1S/C13H15N3O2/c1-8-3-4-10(13(17)18)5-11(8)14-6-12-9(2)15-7-16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: HWJMFNGYTLOLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid
• IUPAC传统名: 4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid
• 别名: 4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid

登记号

• MDL号: MFCD17383933
• PubChem SID: 164332149
• PubChem CID: 54594075

理论计算性质

• Acid pKa: 4.9511466
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33192435
• LogD (pH = 7.4): -0.35501662
• Log P: 0.27152792
• 摩尔折射率: 70.7441 cm^3
• 极化性: 25.581028 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.725

产品相关信息

• 纯度: 95%