2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 583042
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(n(ccn1)CC)CN(C(c1cscc1)C(=O)O)C
• Canonical SMILES: CCn1ccnc1CN(C(c1cscc1)C(=O)O)C
• InChI: InChI=1S/C13H17N3O2S/c1-3-16-6-5-14-11(16)8-15(2)12(13(17)18)10-4-7-19-9-10/h4-7,9,12H,3,8H2,1-2H3,(H,17,18)
• InChIKey: ZEFYXMDTUCAGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: {[(1-ethylimidazol-2-yl)methyl](methyl)amino}(thiophen-3-yl)acetic acid
• 别名: [[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino](3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0628397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3011845
• LogD (pH = 7.4): -0.82727385
• Log P: 0.32751286
• 摩尔折射率: 74.0761 cm^3
• 极化性: 28.422405 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6