5-fluoro-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 622884
• 分子式: C15H21FN6
• 平均质量: 304.3658432
• 单一同位素质量: 304.18117292
• SMILES: c1(N2CCN(Cc3n(ccn3)CCC)CC2)ncc(cn1)F
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C15H21FN6/c1-2-4-21-5-3-17-14(21)12-20-6-8-22(9-7-20)15-18-10-13(16)11-19-15/h3,5,10-11H,2,4,6-9,12H2,1H3
• InChIKey: LJTKVNUMSKGWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]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): 0.90352213
• LogD (pH = 7.4): 1.5833945
• Log P: 1.6085628
• 摩尔折射率: 84.4271 cm^3
• 极化性: 31.224968 Å^3
• 极化表面积: 50.08 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: 0.68
• LOG S: -0.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5