2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(thiophen-2-yl)propan-2-yl]acetamide

• ChemBase编号: 607269
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)CC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CC(=O)NC(Cc1cccs1)C
• InChI: InChI=1S/C18H25N5O2S/c1-14(10-16-4-3-9-26-16)20-17(24)13-23-18(25)11-15(12-19-23)22-7-5-21(2)6-8-22/h3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,20,24)
• InChIKey: PBEJYKBZTOABEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(thiophen-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]-N-[1-(thiophen-2-yl)propan-2-yl]acetamide
• 别名: 2-[4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]-N-[1-methyl-2-(2-thienyl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.2

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.09253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6466409
• LogD (pH = 7.4): 0.09643993
• Log P: 0.68675345
• 摩尔折射率: 104.1921 cm^3
• 极化性: 38.903244 Å^3
• 极化表面积: 68.25 Å^2