2-ethyl-4-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 649654
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C15H15N5OS2/c1-3-11-19-9(2)12(23-11)14(21)18-7-10-8-22-15(20-10)13-16-5-4-6-17-13/h4-6,8H,3,7H2,1-2H3,(H,18,21)
• InChIKey: YCYQUQIMGMTQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.090237
• LogD (pH = 7.4): 2.0903094
• Log P: 2.0903106
• 摩尔折射率: 110.0243 cm^3
• 极化性: 33.45857 Å^3
• 极化表面积: 80.66 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: 1.4
• LOG S: -2.91
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5