4-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine

• ChemBase编号: 523697
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n12c(C(=O)N3CC(N(CC3)C)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCN(C(C1)C)C
• InChI: InChI=1S/C20H24N4OS/c1-4-15-5-7-16(8-6-15)17-12-24-18(13-26-20(24)21-17)19(25)23-10-9-22(3)14(2)11-23/h5-8,12-14H,4,9-11H2,1-3H3
• InChIKey: RYQLVXGXVLTANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine
• IUPAC传统名: 4-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine
• 别名: 3-[(3,4-dimethyl-1-piperazinyl)carbonyl]-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8096304
• LogD (pH = 7.4): 3.1358967
• Log P: 3.2660046
• 摩尔折射率: 117.137 cm^3
• 极化性: 41.215374 Å^3
• 极化表面积: 40.85 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: 3.92
• LOG S: -4.24
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2