5-acetyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 500868
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H22N4O2S/c1-13(23)16-10-15(12-25-16)18(24)20-11-14-4-3-5-19-17(14)22-8-6-21(2)7-9-22/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,24)
• InChIKey: JZLLJUPIXHFOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42094347
• LogD (pH = 7.4): 1.26536
• Log P: 1.5745127
• 摩尔折射率: 100.5737 cm^3
• 极化性: 37.27768 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5