2-amino-4-ethyl-N-[2-(5-methylthiophen-2-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 506107
• 分子式: C13H17N3OS2
• 平均质量: 295.42358
• 单一同位素质量: 295.08130418
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCCc1ccc(s1)C)N
• InChI: InChI=1S/C13H17N3OS2/c1-3-10-11(19-13(14)16-10)12(17)15-7-6-9-5-4-8(2)18-9/h4-5H,3,6-7H2,1-2H3,(H2,14,16)(H,15,17)
• InChIKey: FHOISQSOBKWGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[2-(5-methylthiophen-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[2-(5-methylthiophen-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[2-(5-methyl-2-thienyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.357273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.095783
• LogD (pH = 7.4): 3.0978742
• Log P: 3.0979009
• 摩尔折射率: 79.8419 cm^3
• 极化性: 29.432795 Å^3
• 极化表面积: 68.01 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: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.21
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5