2-{5-[2-(ethylamino)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}acetic acid

• ChemBase编号: 317834
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)NCC)CC(=O)O
• Canonical SMILES: CCNc1ncc(cn1)c1n(cnc1c1ccccc1)CC(=O)O
• InChI: InChI=1S/C17H17N5O2/c1-2-18-17-19-8-13(9-20-17)16-15(12-6-4-3-5-7-12)21-11-22(16)10-14(23)24/h3-9,11H,2,10H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: NHRAOWJYXOZUPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7166615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2278096
• LogD (pH = 7.4): -1.314469
• Log P: 0.64417815
• 摩尔折射率: 91.3247 cm^3
• 极化性: 36.267323 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.64
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6