{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine

• ChemBase编号: 644112
• 分子式: C25H23FN6O
• 平均质量: 442.4881232
• 单一同位素质量: 442.19173761
• SMILES: n1(nc(c(c1)CNCc1nc2n(c1)cccn2)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1cn2c(n1)nccc2)c1ccccc1C
• InChI: InChI=1S/C25H23FN6O/c1-17-6-3-4-7-22(17)32-15-19(24(30-32)18-8-9-23(33-2)21(26)12-18)13-27-14-20-16-31-11-5-10-28-25(31)29-20/h3-12,15-16,27H,13-14H2,1-2H3
• InChIKey: CRNCTFCXGUIZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4912332
• LogD (pH = 7.4): 3.2092915
• Log P: 3.788935
• 摩尔折射率: 126.9747 cm^3
• 极化性: 49.16544 Å^3
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.79
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 6