[2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 541920
• 分子式: C25H26FN5
• 平均质量: 415.5058432
• 单一同位素质量: 415.21722408
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCc1nc(cc(n1)C)C)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCCc1nc(C)cc(n1)C)c1cccc(c1)C
• InChI: InChI=1S/C25H26FN5/c1-17-6-4-9-23(12-17)31-16-21(25(30-31)20-7-5-8-22(26)14-20)15-27-11-10-24-28-18(2)13-19(3)29-24/h4-9,12-14,16,27H,10-11,15H2,1-3H3
• InChIKey: JIFCJKGRLNKKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 2-(4,6-dimethyl-2-pyrimidinyl)-N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8421417
• LogD (pH = 7.4): 3.2602308
• Log P: 5.040355
• 摩尔折射率: 122.3595 cm^3
• 极化性: 48.10629 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -7.14
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7