2-{3-[2-(2-ethylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}acetic acid

• ChemBase编号: 327377
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n(c2cc(CC(=O)O)ccc2)ccn1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nccn1c1cccc(c1)CC(=O)O
• InChI: InChI=1S/C17H16N4O2/c1-2-15-19-10-13(11-20-15)17-18-6-7-21(17)14-5-3-4-12(8-14)9-16(22)23/h3-8,10-11H,2,9H2,1H3,(H,22,23)
• InChIKey: JIBRMSNZNUIHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-ethylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}acetic acid
• IUPAC传统名: {3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl}acetic acid
• 别名: {3-[2-(2-ethylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.065014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1928294
• LogD (pH = 7.4): -0.32626805
• Log P: 1.3854612
• 摩尔折射率: 106.3312 cm^3
• 极化性: 33.692455 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 2.51
• LOG S: -3.2
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5