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

• ChemBase编号: 425940
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: c1(sc(cc1)Cl)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C16H19ClN4OS/c1-20-7-9-21(10-8-20)15-12(3-2-6-18-15)11-19-16(22)13-4-5-14(17)23-13/h2-6H,7-11H2,1H3,(H,19,22)
• InChIKey: NJOLNJFUPUYGTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79145074
• LogD (pH = 7.4): 2.4777532
• Log P: 2.7869058
• 摩尔折射率: 94.1356 cm^3
• 极化性: 35.47404 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4