N-butyl-3-{[4-(1,1-dioxo-1λ6-thiolan-3-yl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 596902
• 分子式: C22H33N5O3S
• 平均质量: 447.59412
• 单一同位素质量: 447.23041094
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(C2CS(=O)(=O)CC2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)C1CCS(=O)(=O)C1)cccc2)C
• InChI: InChI=1S/C22H33N5O3S/c1-3-4-9-24(2)22(28)21-19(27-10-6-5-7-20(27)23-21)16-25-11-13-26(14-12-25)18-8-15-31(29,30)17-18/h5-7,10,18H,3-4,8-9,11-17H2,1-2H3
• InChIKey: GUTYIZPFXARXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(1,1-dioxidotetrahydro-3-thienyl)-1-piperazinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4302571
• LogD (pH = 7.4): 0.2353385
• Log P: 0.25589228
• 摩尔折射率: 123.3311 cm^3
• 极化性: 47.692947 Å^3
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.22
• LOG S: -0.37
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 5