5-acetyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 399624
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-8-14(9(2)19-15(8)11(4)22)16(23)18-6-13-7-21-10(3)12(5)24-17(21)20-13/h7,19H,6H2,1-5H3,(H,18,23)
• InChIKey: HHFDIXZCDDBHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.506403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7438194
• LogD (pH = 7.4): 1.7888145
• Log P: 1.7894497
• 摩尔折射率: 107.0139 cm^3
• 极化性: 34.787525 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4