2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 609751
• 分子式: C11H12N6OS2
• 平均质量: 308.38258
• 单一同位素质量: 308.05140103
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C11H12N6OS2/c1-6-16-17-4-7(14-11(17)20-6)3-13-9(18)8-5-19-10(12-2)15-8/h4-5H,3H2,1-2H3,(H,12,15)(H,13,18)
• InChIKey: XNQFQCCWZAMRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.483313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98598784
• LogD (pH = 7.4): 0.987673
• Log P: 0.9876945
• 摩尔折射率: 98.6188 cm^3
• 极化性: 28.081425 Å^3
• 极化表面积: 84.21 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.51
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 4