3-(2-amino-1,3-thiazol-4-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 597315
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1nc(sc1)N)C)C
• Canonical SMILES: Nc1scc(n1)CCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C14H20N4OS2/c1-8(13-9(2)21-10(3)16-13)18(4)12(19)6-5-11-7-20-14(15)17-11/h7-8H,5-6H2,1-4H3,(H2,15,17)
• InChIKey: VUOUCGAETMCDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8220284
• LogD (pH = 7.4): 1.8855621
• Log P: 1.8864326
• 摩尔折射率: 85.8302 cm^3
• 极化性: 32.444042 Å^3
• 极化表面积: 72.11 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: 1.11
• LOG S: -2.51
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5