5-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 741961
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nc2n(c1CNC(CO)(C)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCC(NCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-20(2,14-25)21-13-16-17(22-19-24(16)11-12-27-19)18(26)23(3)10-9-15-7-5-4-6-8-15/h4-8,11-12,21,25H,9-10,13-14H2,1-3H3
• InChIKey: OWESWXCXANLVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.794482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5427582
• LogD (pH = 7.4): 1.1911904
• Log P: 1.9756274
• 摩尔折射率: 119.8546 cm^3
• 极化性: 41.28936 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8