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

• ChemBase编号: 434745
• 分子式: C14H17N5OS2
• 平均质量: 335.44768
• 单一同位素质量: 335.08745219
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCCc1cn2c(n1)scc2)C
• InChI: InChI=1S/C14H17N5OS2/c1-3-15-13-17-9(2)11(22-13)12(20)16-5-4-10-8-19-6-7-21-14(19)18-10/h6-8H,3-5H2,1-2H3,(H,15,17)(H,16,20)
• InChIKey: SFMNIMPDGYEQCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3274406
• LogD (pH = 7.4): 1.3467119
• Log P: 1.3469633
• 摩尔折射率: 100.277 cm^3
• 极化性: 32.546326 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6