N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 495660
• 分子式: C13H14N4OS2
• 平均质量: 306.40646
• 单一同位素质量: 306.06090309
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H14N4OS2/c1-3-9-11(20-8(2)15-9)6-14-12(18)10-7-17-4-5-19-13(17)16-10/h4-5,7H,3,6H2,1-2H3,(H,14,18)
• InChIKey: ZRGFRSHQIDBICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.071774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7226951
• LogD (pH = 7.4): 1.7240758
• Log P: 1.7240934
• 摩尔折射率: 90.3797 cm^3
• 极化性: 29.479122 Å^3
• 极化表面积: 59.29 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: 3.3
• LOG S: -4.25
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4