{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-6-ylmethyl})methylamine

• ChemBase编号: 711817
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: c12n(cc(cn1)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C)ccn2
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1cnc2n(c1)ccn2
• InChI: InChI=1S/C18H17FN6/c1-24(10-13-8-21-18-20-6-7-25(18)11-13)12-15-9-22-23-17(15)14-2-4-16(19)5-3-14/h2-9,11H,10,12H2,1H3,(H,22,23)
• InChIKey: AUIODWXMNFFPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-6-ylmethyl})methylamine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-6-ylmethyl})methylamine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyrimidin-6-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5584097
• LogD (pH = 7.4): 1.1021913
• Log P: 1.4872772
• 摩尔折射率: 96.8624 cm^3
• 极化性: 36.439655 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 1.78
• LOG S: -2.17
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5