1-methanesulfonyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine

• ChemBase编号: 754195
• 分子式: C12H16N4O3S2
• 平均质量: 328.41044
• 单一同位素质量: 328.06638239
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H16N4O3S2/c1-9-10(16-7-8-20-12(16)13-9)11(17)14-3-5-15(6-4-14)21(2,18)19/h7-8H,3-6H2,1-2H3
• InChIKey: MLAMVMADLOMCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine
• IUPAC传统名: 1-methanesulfonyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine
• 别名: 6-methyl-5-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2891555
• LogD (pH = 7.4): -1.2883432
• Log P: -1.2883328
• 摩尔折射率: 90.7755 cm^3
• 极化性: 30.550772 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.48
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1