6-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 423101
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c([nH]cc1C)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H16N4O2/c1-9-6-14-12(15-9)8-17(2)7-10-4-3-5-11(16-10)13(18)19/h3-6H,7-8H2,1-2H3,(H,14,15)(H,18,19)
• InChIKey: YZRKRDWZQJRGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.006995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2670716
• LogD (pH = 7.4): -2.2762287
• Log P: -1.311485
• 摩尔折射率: 70.2917 cm^3
• 极化性: 27.000616 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.15
• LOG S: -0.97
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5