2-[5-(2-ethylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid

• ChemBase编号: 751206
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CC)CC(=O)O
• Canonical SMILES: CCc1ncc(cn1)c1n(cnc1c1ccccc1)CC(=O)O
• InChI: InChI=1S/C17H16N4O2/c1-2-14-18-8-13(9-19-14)17-16(12-6-4-3-5-7-12)20-11-21(17)10-15(22)23/h3-9,11H,2,10H2,1H3,(H,22,23)
• InChIKey: NEUFSYJOEWDYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-ethylpyrimidin-5-yl)-4-phenylimidazol-1-yl]acetic acid
• 别名: [5-(2-ethyl-5-pyrimidinyl)-4-phenyl-1H-imidazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.748518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74617773
• LogD (pH = 7.4): -0.79650474
• Log P: 1.1699024
• 摩尔折射率: 85.6876 cm^3
• 极化性: 35.063522 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: 2.83
• LOG S: -3.47
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5