4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 861913
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: n1(ncc(c1)c1nc(ncc1)NC(Cc1cnccc1)C)c1c(F)cccc1
• Canonical SMILES: CC(Cc1cccnc1)Nc1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C21H19FN6/c1-15(11-16-5-4-9-23-12-16)26-21-24-10-8-19(27-21)17-13-25-28(14-17)20-7-3-2-6-18(20)22/h2-10,12-15H,11H2,1H3,(H,24,26,27)
• InChIKey: QYFDKJAMRNWGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(1-methyl-2-pyridin-3-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.065427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.419899
• LogD (pH = 7.4): 3.670184
• Log P: 3.6749327
• 摩尔折射率: 107.8339 cm^3
• 极化性: 41.51588 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.03
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6