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

• ChemBase编号: 649599
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(N2CCN(Cc3cnc(nc3)SCCCC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C17H24N6OS/c1-2-3-10-25-17-20-11-14(12-21-17)13-22-6-8-23(9-7-22)15-16(24)19-5-4-18-15/h4-5,11-12H,2-3,6-10,13H2,1H3,(H,19,24)
• InChIKey: LKZPJTPVDUUPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.462467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6786941
• LogD (pH = 7.4): 1.5076348
• Log P: 1.5410755
• 摩尔折射率: 101.4882 cm^3
• 极化性: 38.460663 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.33
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7