2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 660211
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H24N4O3S/c1-20-6-8-21(9-7-20)17-15(3-2-5-18-17)12-19-16(22)11-14-4-10-25(23,24)13-14/h2-5,10,14H,6-9,11-13H2,1H3,(H,19,22)
• InChIKey: GVMHRAJWUKVOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.664956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5363607
• LogD (pH = 7.4): -0.85003823
• Log P: -0.5408777
• 摩尔折射率: 98.6333 cm^3
• 极化性: 37.90311 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.14
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5