1-methyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase编号: 503358
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)C)C(=O)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H23N5OS/c1-18-6-8-19(9-7-18)12-13-14(15(22)20-4-2-3-5-20)17-16-21(13)10-11-23-16/h10-11H,2-9,12H2,1H3
• InChIKey: BCOSBHFRELFHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6789019
• LogD (pH = 7.4): 0.05032851
• Log P: 0.59140843
• 摩尔折射率: 104.0235 cm^3
• 极化性: 34.844696 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.98
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3