2-(ethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 780882
• 分子式: C16H18N4OS3
• 平均质量: 378.53532
• 单一同位素质量: 378.06427422
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C16H18N4OS3/c1-4-17-16-18-10(2)13(24-16)15(21)20(3)8-11-9-23-14(19-11)12-6-5-7-22-12/h5-7,9H,4,8H2,1-3H3,(H,17,18)
• InChIKey: YAEOKIAPFUDVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.340368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9741251
• LogD (pH = 7.4): 2.9743302
• Log P: 2.9743328
• 摩尔折射率: 110.2198 cm^3
• 极化性: 37.59336 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.18
• LOG S: -3.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6