3-(4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase编号: 763975
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(N2CCN(Cc3cnc(c4sccc4)nc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H18N6OS/c24-17-16(18-3-4-19-17)23-7-5-22(6-8-23)12-13-10-20-15(21-11-13)14-2-1-9-25-14/h1-4,9-11H,5-8,12H2,(H,19,24)
• InChIKey: WUMVLSSTRGJESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-(4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1H-pyrazin-2-one
• 别名: 3-(4-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.040257536
• LogD (pH = 7.4): 1.3995125
• Log P: 1.5430351
• 摩尔折射率: 107.1615 cm^3
• 极化性: 36.970005 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.02
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4