2-(1-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 380214
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C19H20N4O2/c1-14-7-8-17(22-13-14)20-9-4-11-23-12-10-21-18(23)15-5-2-3-6-16(15)19(24)25/h2-3,5-8,10,12-13H,4,9,11H2,1H3,(H,20,22)(H,24,25)
• InChIKey: HJJITEJKFOEEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 2-(1-{3-[(5-methylpyridin-2-yl)amino]propyl}imidazol-2-yl)benzoic acid
• 别名: 2-(1-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-imidazol-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0202792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7660809
• LogD (pH = 7.4): 0.8545996
• Log P: 1.0569582
• 摩尔折射率: 108.6133 cm^3
• 极化性: 36.77981 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.59
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7