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

• ChemBase编号: 337151
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(c(n2c(n1)scc2)CN(C(C)C)CCOC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCCN(C(C)C)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H30N4O2S/c1-17(2)25(12-14-28-4)16-19-20(23-22-26(19)13-15-29-22)21(27)24(3)11-10-18-8-6-5-7-9-18/h5-9,13,15,17H,10-12,14,16H2,1-4H3
• InChIKey: GDZQLQDHARFNEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.875479
• LogD (pH = 7.4): 2.5869646
• Log P: 3.0780332
• 摩尔折射率: 130.0109 cm^3
• 极化性: 45.03949 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.97
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8