6-(2,5-dimethylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 837097
• 分子式: C19H18N4OS2
• 平均质量: 382.50242
• 单一同位素质量: 382.09220322
• SMILES: n12c(C(=O)N(Cc3nccs3)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1cn2c(n1)scc2C(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C19H18N4OS2/c1-12-4-5-13(2)14(8-12)15-9-23-16(11-26-19(23)21-15)18(24)22(3)10-17-20-6-7-25-17/h4-9,11H,10H2,1-3H3
• InChIKey: IYJRQBSVIPYGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.525831
• LogD (pH = 7.4): 3.5275729
• Log P: 3.527595
• 摩尔折射率: 116.2563 cm^3
• 极化性: 40.345413 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.0
• LOG S: -5.63
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4