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

• ChemBase编号: 569980
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C(C)C)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H26N4OS/c1-12(2)19-6-5-18(10-14(19)4-8-21)11-15-13(3)17-16-20(15)7-9-22-16/h7,9,12,14,21H,4-6,8,10-11H2,1-3H3
• InChIKey: FXPVIRYSKXAQSB-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-(propan-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-isopropyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-{1-isopropyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1422236
• LogD (pH = 7.4): -0.40588784
• Log P: 0.8361462
• 摩尔折射率: 102.5695 cm^3
• 极化性: 35.094624 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -1.2
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 4