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

• ChemBase编号: 735282
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CC(N(CC1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1C)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H29N5OS/c1-17-15-26(12-11-24(17)2)16-19-20(23-22-27(19)13-14-29-22)21(28)25(3)10-9-18-7-5-4-6-8-18/h4-8,13-14,17H,9-12,15-16H2,1-3H3
• InChIKey: VGRSQNQEEJQQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethylpiperazin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(3,4-dimethylpiperazin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(3,4-dimethylpiperazin-1-yl)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): 0.08593925
• LogD (pH = 7.4): 1.8560413
• Log P: 2.6153202
• 摩尔折射率: 130.2689 cm^3
• 极化性: 45.142204 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: 2.3
• LOG S: -4.16
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6