2-{4-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 417732
• 分子式: C21H20N6O2S
• 平均质量: 420.4875
• 单一同位素质量: 420.13684491
• SMILES: n12c(C(=O)N3CCN(c4nccnc4)CC3)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H20N6O2S/c1-29-18-5-3-2-4-15(18)16-13-27-17(14-30-21(27)24-16)20(28)26-10-8-25(9-11-26)19-12-22-6-7-23-19/h2-7,12-14H,8-11H2,1H3
• InChIKey: ITCSETGFBZATOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}pyrazine
• 别名: 6-(2-methoxyphenyl)-3-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7826074
• LogD (pH = 7.4): 1.7839836
• Log P: 1.7840012
• 摩尔折射率: 126.0374 cm^3
• 极化性: 43.876514 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -4.93
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3