3-(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 522950
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c1(N2CCN(Cc3cnc(nc3)SCCC)CC2)c(C#N)nccn1
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C17H21N7S/c1-2-9-25-17-21-11-14(12-22-17)13-23-5-7-24(8-6-23)16-15(10-18)19-3-4-20-16/h3-4,11-12H,2,5-9,13H2,1H3
• InChIKey: ZPUKMKSNCVXAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-{[2-(propylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7641639
• LogD (pH = 7.4): 2.2031922
• Log P: 2.2129867
• 摩尔折射率: 101.1896 cm^3
• 极化性: 37.92925 Å^3
• 极化表面积: 81.83 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.0
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6