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

• ChemBase编号: 723770
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(C(c1nc(sc1C)C)C)C)N
• InChI: InChI=1S/C14H20N4OS2/c1-6-10-12(21-14(15)17-10)13(19)18(5)7(2)11-8(3)20-9(4)16-11/h7H,6H2,1-5H3,(H2,15,17)
• InChIKey: PFWJYMWGDLNXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.804686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.546854
• LogD (pH = 7.4): 2.5520616
• Log P: 2.552128
• 摩尔折射率: 86.6041 cm^3
• 极化性: 32.175934 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.47
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4