N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 584270
• 分子式: C12H12N4O2S2
• 平均质量: 308.37928
• 单一同位素质量: 308.04016764
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)scc2)Cc1nccs1
• InChI: InChI=1S/C12H12N4O2S2/c17-4-2-15(8-10-13-1-5-19-10)11(18)9-7-16-3-6-20-12(16)14-9/h1,3,5-7,17H,2,4,8H2
• InChIKey: RFDNGVBQWIWFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2431988
• LogD (pH = 7.4): 0.24342099
• Log P: 0.24342383
• 摩尔折射率: 87.4525 cm^3
• 极化性: 28.491257 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.82
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5