N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 383556
• 分子式: C19H18N4OS2
• 平均质量: 382.50242
• 单一同位素质量: 382.09220322
• SMILES: n12c(C(=O)NC(c3nc(sc3)C)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1csc2n1cc(n2)c1ccccc1C)C
• InChI: InChI=1S/C19H18N4OS2/c1-11-6-4-5-7-14(11)15-8-23-17(10-26-19(23)22-15)18(24)20-12(2)16-9-25-13(3)21-16/h4-10,12H,1-3H3,(H,20,24)
• InChIKey: LJQVQILIRVQVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methylphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4881785
• LogD (pH = 7.4): 3.490601
• Log P: 3.490632
• 摩尔折射率: 115.4038 cm^3
• 极化性: 40.33869 Å^3
• 极化表面积: 59.29 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.65
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4