N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 353636
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-21(11-13-10-18-4-5-19-13)16(23)9-15-17(24)20-6-7-22(15)12-14-3-2-8-25-14/h2-5,8,10,15H,6-7,9,11-12H2,1H3,(H,20,24)
• InChIKey: CXKCKZWLDPJCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyrazin-2-ylmethyl)acetamide
• 别名: N-methyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.553936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5105017
• LogD (pH = 7.4): -0.5579975
• Log P: -0.5113222
• 摩尔折射率: 94.2466 cm^3
• 极化性: 36.610096 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: 0.21
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6