N-methyl-2-(methylamino)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 388249
• 分子式: C14H14N4OS3
• 平均质量: 350.48216
• 单一同位素质量: 350.03297409
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C14H14N4OS3/c1-15-14-17-10(8-22-14)13(19)18(2)6-9-7-21-12(16-9)11-4-3-5-20-11/h3-5,7-8H,6H2,1-2H3,(H,15,17)
• InChIKey: TYBIYTSCMPQIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.207863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7395318
• LogD (pH = 7.4): 2.7395651
• Log P: 2.7395656
• 摩尔折射率: 100.7236 cm^3
• 极化性: 34.00963 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5