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

• ChemBase编号: 683401
• 分子式: C20H17FN6
• 平均质量: 360.3875832
• 单一同位素质量: 360.14987279
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(N(Cc2cnccc2)C)ncc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H17FN6/c1-26(13-15-3-2-9-22-11-15)20-23-10-8-19(25-20)16-12-24-27(14-16)18-6-4-17(21)5-7-18/h2-12,14H,13H2,1H3
• InChIKey: PIQACLFYQIAINL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5312304
• LogD (pH = 7.4): 3.603934
• Log P: 3.604962
• 摩尔折射率: 102.8949 cm^3
• 极化性: 39.73897 Å^3
• 极化表面积: 59.73 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: 3.43
• LOG S: -3.46
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5