4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 775994
• 分子式: C20H20FN7
• 平均质量: 377.4181032
• 单一同位素质量: 377.1764219
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2cn(nc2)c2ccc(cc2)F)C)ncc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C20H20FN7/c1-14-18(13-27(3)25-14)19-8-9-22-20(24-19)26(2)11-15-10-23-28(12-15)17-6-4-16(21)5-7-17/h4-10,12-13H,11H2,1-3H3
• InChIKey: RFAQLZYHZZMADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylpyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.380145
• LogD (pH = 7.4): 3.381843
• Log P: 3.3818648
• 摩尔折射率: 118.5467 cm^3
• 极化性: 40.96341 Å^3
• 极化表面积: 64.66 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: 3.14
• LOG S: -4.63
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5