6-(2,5-dimethylphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 369349
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCc1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)c1cn2c(n1)scc2C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C20H18N4OS/c1-13-3-4-14(2)16(9-13)17-11-24-18(12-26-20(24)23-17)19(25)22-10-15-5-7-21-8-6-15/h3-9,11-12H,10H2,1-2H3,(H,22,25)
• InChIKey: YCLBPQOCWPSZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-(4-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.949084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.243001
• LogD (pH = 7.4): 3.352646
• Log P: 3.3542874
• 摩尔折射率: 114.6673 cm^3
• 极化性: 39.824093 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: 3.79
• LOG S: -6.28
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4