2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 756171
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(n(CC(=O)N)ccn1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cn1ccnc1c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C16H15N5O/c1-11-4-2-3-5-13(11)15-19-8-12(9-20-15)16-18-6-7-21(16)10-14(17)22/h2-9H,10H2,1H3,(H2,17,22)
• InChIKey: JVRLBWRKFAMIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.518546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.399723
• LogD (pH = 7.4): 1.7534024
• Log P: 1.7611393
• 摩尔折射率: 104.0345 cm^3
• 极化性: 32.55826 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.98
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4