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

• ChemBase编号: 372882
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: n12c(C(=O)NC(Cc3cnccc3)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)Cc1cccnc1
• InChI: InChI=1S/C22H22N4OS/c1-14-6-7-15(2)18(9-14)19-12-26-20(13-28-22(26)25-19)21(27)24-16(3)10-17-5-4-8-23-11-17/h4-9,11-13,16H,10H2,1-3H3,(H,24,27)
• InChIKey: NSEBTSHOOZMZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-[1-(pyridin-3-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[1-(pyridin-3-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[1-methyl-2-(3-pyridinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.127451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9673705
• LogD (pH = 7.4): 4.058203
• Log P: 4.0595236
• 摩尔折射率: 123.8411 cm^3
• 极化性: 43.512733 Å^3
• 极化表面积: 59.29 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.64
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5