1-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase编号: 413897
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H29N5OS/c1-21-9-11-22(12-10-21)15-16-17(20-19-24(16)13-14-26-19)18(25)23-7-5-3-2-4-6-8-23/h13-14H,2-12,15H2,1H3
• InChIKey: ATJQDUXANAPOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC传统名: 1-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• 别名: 6-(azocan-1-ylcarbonyl)-5-[(4-methylpiperazin-1-yl)methyl]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): -0.34519598
• LogD (pH = 7.4): 1.3840345
• Log P: 1.9251144
• 摩尔折射率: 117.8265 cm^3
• 极化性: 40.355194 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: 1.75
• LOG S: -3.43
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3