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

• ChemBase编号: 716068
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2n3c(nc2C)scc3)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C16H22N6OS/c1-11(2)14-18-15(19-23-14)21-6-4-20(5-7-21)10-13-12(3)17-16-22(13)8-9-24-16/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: ZYVGJZVGCPVBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazine
• 别名: 5-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4577237
• LogD (pH = 7.4): 2.2203953
• Log P: 2.2476573
• 摩尔折射率: 107.2769 cm^3
• 极化性: 35.07542 Å^3
• 极化表面积: 62.7 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: 2.1
• LOG S: -2.52
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 4