1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 551883
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N4OS/c1-14-2-3-17-19-16(13-22(17)12-14)18(23)21-8-6-20(7-9-21)15-4-10-24-11-5-15/h2-3,12-13,15H,4-11H2,1H3
• InChIKey: ROHUJNAQRPYOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(thian-4-yl)piperazine
• 别名: 6-methyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47507566
• LogD (pH = 7.4): 1.2179309
• Log P: 1.6565933
• 摩尔折射率: 99.9806 cm^3
• 极化性: 37.594486 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.94
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2