N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 611867
• 分子式: C12H14N8OS
• 平均质量: 318.35756
• 单一同位素质量: 318.10112811
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2nc3n(c2)ccs3)nc(n1)N(C)C
• InChI: InChI=1S/C12H14N8OS/c1-19(2)11-17-8(16-10(13)18-11)5-14-9(21)7-6-20-3-4-22-12(20)15-7/h3-4,6H,5H2,1-2H3,(H,14,21)(H2,13,16,17,18)
• InChIKey: PGPOFXMJXGKGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938669
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.93863446
• LogD (pH = 7.4): 0.9759674
• Log P: 0.97646505
• 摩尔折射率: 96.7234 cm^3
• 极化性: 29.691149 Å^3
• 极化表面积: 114.33 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: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.4
• 极化表面积: 114.33 Å^2
• 可自由旋转的化学键: 4