2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}-2-methylpropanenitrile

• ChemBase编号: 715555
• 分子式: C16H17FN4
• 平均质量: 284.3313832
• 单一同位素质量: 284.14372478
• SMILES: n1c(c(cnc1c1ccc(C(C#N)(C)C)cc1)F)N(C)C
• Canonical SMILES: N#CC(c1ccc(cc1)c1ncc(c(n1)N(C)C)F)(C)C
• InChI: InChI=1S/C16H17FN4/c1-16(2,10-18)12-7-5-11(6-8-12)14-19-9-13(17)15(20-14)21(3)4/h5-9H,1-4H3
• InChIKey: JXCLTGUHUSREFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}-2-methylpropanenitrile
• IUPAC传统名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}-2-methylpropanenitrile
• 别名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}-2-methylpropanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1219335
• LogD (pH = 7.4): 4.1306005
• Log P: 4.130712
• 摩尔折射率: 92.4543 cm^3
• 极化性: 30.48657 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.85
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3