2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 327956
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1c(CC(=O)NCCc2nc(c3ccccc3)ccn2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-13-21-15(12-24-13)11-18(23)20-10-8-17-19-9-7-16(22-17)14-5-3-2-4-6-14/h2-7,9,12H,8,10-11H2,1H3,(H,20,23)
• InChIKey: REAPCHSXIVNFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.087848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.741414
• LogD (pH = 7.4): 2.7428155
• Log P: 2.7428334
• 摩尔折射率: 93.6128 cm^3
• 极化性: 37.185368 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.76
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6