N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 742417
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H27N5OS/c1-23-10-12-25(13-11-23)16-18-19(22-21-26(18)14-15-28-21)20(27)24(2)9-8-17-6-4-3-5-7-17/h3-7,14-15H,8-13,16H2,1-2H3
• InChIKey: HTXTZENIOFCRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-[(4-methylpiperazin-1-yl)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): -0.07172021
• LogD (pH = 7.4): 1.6575475
• Log P: 2.1987453
• 摩尔折射率: 125.8501 cm^3
• 极化性: 43.30145 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.64
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6