6-(2-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 722327
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n12c(C(=O)N(Cc3ncncc3)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C19H17N5O2S/c1-23(9-13-7-8-20-12-21-13)18(25)16-11-27-19-22-15(10-24(16)19)14-5-3-4-6-17(14)26-2/h3-8,10-12H,9H2,1-2H3
• InChIKey: FZJUZKGGIDDGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-methyl-N-(4-pyrimidinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7677705
• LogD (pH = 7.4): 1.7690668
• Log P: 1.7690834
• 摩尔折射率: 114.2438 cm^3
• 极化性: 39.776295 Å^3
• 极化表面积: 72.62 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -3.84
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4