3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 444165
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)Cc1ncc[nH]1
• InChI: InChI=1S/C16H18N4O2/c1-10-3-4-13-11(7-10)12(15(19-13)16(21)22)8-20(2)9-14-17-5-6-18-14/h3-7,19H,8-9H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: GIWJOHLNXZUNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1607223
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41182587
• LogD (pH = 7.4): -0.75718325
• Log P: -0.42360535
• 摩尔折射率: 84.7565 cm^3
• 极化性: 33.082508 Å^3
• 极化表面积: 85.01 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: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5