5-fluoro-2-(4-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 653328
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(N2CCN(Cc3c(OCC#C)cccc3)CC2)ncc(cn1)F
• Canonical SMILES: C#CCOc1ccccc1CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C18H19FN4O/c1-2-11-24-17-6-4-3-5-15(17)14-22-7-9-23(10-8-22)18-20-12-16(19)13-21-18/h1,3-6,12-13H,7-11,14H2
• InChIKey: JESWPFZOCYGWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-(4-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-fluoro-2-{4-[2-(prop-2-yn-1-yloxy)benzyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2339486
• LogD (pH = 7.4): 2.5084317
• Log P: 2.6212718
• 摩尔折射率: 92.0194 cm^3
• 极化性: 34.045464 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.3
• LOG S: -2.53
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6