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

• ChemBase编号: 325644
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(n(CC(=O)Nc2c(c(ccc2)C)C)ccn1)c1cnc(nc1)c1sccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)Cn1ccnc1c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C21H19N5OS/c1-14-5-3-6-17(15(14)2)25-19(27)13-26-9-8-22-21(26)16-11-23-20(24-12-16)18-7-4-10-28-18/h3-12H,13H2,1-2H3,(H,25,27)
• InChIKey: ZCPDWUBRTRJDRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.478063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8294442
• LogD (pH = 7.4): 4.175188
• Log P: 4.1826463
• 摩尔折射率: 132.4207 cm^3
• 极化性: 42.577793 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5