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

• ChemBase编号: 529594
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c(n2c(n1)scc2)CN1CC(N(CC1)C)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5OS/c1-24-11-12-25(15-18(24)17-7-3-2-4-8-17)16-19-20(21(28)26-9-5-6-10-26)23-22-27(19)13-14-29-22/h2-4,7-8,13-14,18H,5-6,9-12,15-16H2,1H3
• InChIKey: MOXAGFNGRUGOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• 别名: 5-[(4-methyl-3-phenyl-1-piperazinyl)methyl]-6-(1-pyrrolidinylcarbonyl)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): -0.0018276129
• LogD (pH = 7.4): 1.749566
• Log P: 2.3756485
• 摩尔折射率: 128.3063 cm^3
• 极化性: 44.412605 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.56
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4