2-(dimethyl-1,3-thiazol-5-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 751687
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c12nc(cn1CCS2)CNC(=O)Cc1sc(nc1C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H16N4OS2/c1-8-11(20-9(2)15-8)5-12(18)14-6-10-7-17-3-4-19-13(17)16-10/h7H,3-6H2,1-2H3,(H,14,18)
• InChIKey: COICVPRNBXRWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.597974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82186216
• LogD (pH = 7.4): 0.8652212
• Log P: 0.86580247
• 摩尔折射率: 80.5175 cm^3
• 极化性: 30.752493 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4