5-fluoro-2-(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 701401
• 分子式: C16H21FN6S
• 平均质量: 348.4415432
• 单一同位素质量: 348.15324392
• SMILES: c1(N2CCN(Cc3cnc(nc3)SCCC)CC2)ncc(cn1)F
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C16H21FN6S/c1-2-7-24-16-20-8-13(9-21-16)12-22-3-5-23(6-4-22)15-18-10-14(17)11-19-15/h8-11H,2-7,12H2,1H3
• InChIKey: LPRVJPBWQWPILU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1312687
• LogD (pH = 7.4): 2.6949
• Log P: 2.7099051
• 摩尔折射率: 96.667 cm^3
• 极化性: 35.772995 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 1.58
• LOG S: -2.08
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6