3-(4-{3-[(thiophen-2-ylmethyl)amino]benzoyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 768370
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: C(=O)(N1CCN(c2c(C#N)nccn2)CC1)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C21H20N6OS/c22-14-19-20(24-7-6-23-19)26-8-10-27(11-9-26)21(28)16-3-1-4-17(13-16)25-15-18-5-2-12-29-18/h1-7,12-13,25H,8-11,15H2
• InChIKey: GPDLMUKETSBPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-[(thiophen-2-ylmethyl)amino]benzoyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{3-[(thiophen-2-ylmethyl)amino]benzoyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-{3-[(2-thienylmethyl)amino]benzoyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.248108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5198302
• LogD (pH = 7.4): 2.5206592
• Log P: 2.52067
• 摩尔折射率: 114.524 cm^3
• 极化性: 41.82595 Å^3
• 极化表面积: 85.15 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: 1.08
• LOG S: -3.34
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5