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

• ChemBase编号: 361858
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nc2n(c1CNCCCOC)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCCCNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H26N4O2S/c1-23(11-9-16-7-4-3-5-8-16)19(25)18-17(15-21-10-6-13-26-2)24-12-14-27-20(24)22-18/h3-5,7-8,12,14,21H,6,9-11,13,15H2,1-2H3
• InChIKey: GCSAKKPQFUYQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-methoxypropyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(3-methoxypropyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(3-methoxypropyl)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: 1
• LogD (pH = 5.5): -0.82634187
• LogD (pH = 7.4): 0.8454867
• Log P: 1.981562
• 摩尔折射率: 120.4142 cm^3
• 极化性: 41.361027 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.58
• LOG S: -3.34
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9