4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carbaldehyde

• ChemBase编号: 502913
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n12c(C(=O)N3CCN(C=O)CC3)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C18H18N4O2S/c1-13-4-2-3-5-14(13)15-10-22-16(11-25-18(22)19-15)17(24)21-8-6-20(12-23)7-9-21/h2-5,10-12H,6-9H2,1H3
• InChIKey: HXBVGSQQVUFQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carbaldehyde
• 别名: 4-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5814841
• LogD (pH = 7.4): 1.5830368
• Log P: 1.5830566
• 摩尔折射率: 107.8979 cm^3
• 极化性: 37.222324 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2