N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 666730
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12nc(CC(=O)N(Cc3n(ccn3)C)CCO)cn1ccs2
• Canonical SMILES: OCCN(C(=O)Cc1cn2c(n1)scc2)Cc1nccn1C
• InChI: InChI=1S/C14H17N5O2S/c1-17-3-2-15-12(17)10-18(4-6-20)13(21)8-11-9-19-5-7-22-14(19)16-11/h2-3,5,7,9,20H,4,6,8,10H2,1H3
• InChIKey: DDZGXRJZSIEHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-(2-hydroxyethyl)-2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.573385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89219
• LogD (pH = 7.4): -0.34783915
• Log P: -0.32999754
• 摩尔折射率: 94.147 cm^3
• 极化性: 31.258886 Å^3
• 极化表面积: 75.66 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.88
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 6