N-(2,3-dimethylphenyl)-2-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 677398
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(n(CC(=O)Nc2c(c(ccc2)C)C)ccn1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C(Cn1ccnc1c1cnc(nc1)c1ccccn1)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H20N6O/c1-15-6-5-8-18(16(15)2)27-20(29)14-28-11-10-24-22(28)17-12-25-21(26-13-17)19-7-3-4-9-23-19/h3-13H,14H2,1-2H3,(H,27,29)
• InChIKey: NZPOXTOLIAZHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]imidazol-1-yl}acetamide
• 别名: N-(2,3-dimethylphenyl)-2-[2-(2-pyridin-2-ylpyrimidin-5-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.478063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3461335
• LogD (pH = 7.4): 3.6890032
• Log P: 3.6963615
• 摩尔折射率: 133.0019 cm^3
• 极化性: 43.027176 Å^3
• 极化表面积: 85.59 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: 2.44
• LOG S: -4.09
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5