2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 507325
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC(C)C)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H28N4OS/c1-13(2)10-20-6-5-19(11-15(20)4-8-22)12-16-14(3)18-17-21(16)7-9-23-17/h7,9,13,15,22H,4-6,8,10-12H2,1-3H3
• InChIKey: GISXTPNQFUXGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-{1-isobutyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8732874
• LogD (pH = 7.4): -0.24318267
• Log P: 1.3070663
• 摩尔折射率: 107.1463 cm^3
• 极化性: 36.934128 Å^3
• 极化表面积: 44.01 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.34
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5