2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 629845
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(sc(nc1C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H16N4OS/c1-8-11(18-9(2)16-8)5-12(17)14-4-3-10-6-13-7-15-10/h6-7H,3-5H2,1-2H3,(H,13,15)(H,14,17)
• InChIKey: CPSYEJXDLJWGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.0983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7930981
• LogD (pH = 7.4): -0.054168228
• Log P: -0.0021176217
• 摩尔折射率: 69.8538 cm^3
• 极化性: 26.645134 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5