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

• ChemBase编号: 399066
• 分子式: C20H17FN6
• 平均质量: 360.3875832
• 单一同位素质量: 360.14987279
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1ncccc1C)c1c(F)cccc1
• Canonical SMILES: Cc1cccnc1CNc1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H17FN6/c1-14-5-4-9-22-18(14)12-24-20-23-10-8-17(26-20)15-11-25-27(13-15)19-7-3-2-6-16(19)21/h2-11,13H,12H2,1H3,(H,23,24,26)
• InChIKey: HXSMOEHAAMQPQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.558266
• LogD (pH = 7.4): 3.5645096
• Log P: 3.5645897
• 摩尔折射率: 103.1791 cm^3
• 极化性: 39.670574 Å^3
• 极化表面积: 68.52 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: 3.47
• LOG S: -3.49
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5