4-({2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}methyl)benzoic acid

• ChemBase编号: 524745
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n(ccn1)Cc1ccc(C(=O)O)cc1)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1nccn1Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H18N4O2/c1-21(2)16-8-7-15(11-20-16)17-19-9-10-22(17)12-13-3-5-14(6-4-13)18(23)24/h3-11H,12H2,1-2H3,(H,23,24)
• InChIKey: WYCRUBAELWZYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}methyl)benzoic acid
• IUPAC传统名: 4-({2-[6-(dimethylamino)pyridin-3-yl]imidazol-1-yl}methyl)benzoic acid
• 别名: 4-({2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.093377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5395939
• LogD (pH = 7.4): 0.43856877
• Log P: 1.4445198
• 摩尔折射率: 103.4651 cm^3
• 极化性: 35.00581 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.87
• LOG S: -4.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5