2-methyl-2-{4-[4-(methylamino)pyrimidin-2-yl]phenyl}propanenitrile

• ChemBase编号: 431317
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: n1c(nccc1NC)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1nccc(n1)NC)(C)C
• InChI: InChI=1S/C15H16N4/c1-15(2,10-16)12-6-4-11(5-7-12)14-18-9-8-13(17-3)19-14/h4-9H,1-3H3,(H,17,18,19)
• InChIKey: MGASNEIHBMVJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[4-(methylamino)pyrimidin-2-yl]phenyl}propanenitrile
• IUPAC传统名: 2-methyl-2-{4-[4-(methylamino)pyrimidin-2-yl]phenyl}propanenitrile
• 别名: 2-methyl-2-{4-[4-(methylamino)pyrimidin-2-yl]phenyl}propanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9816408
• LogD (pH = 7.4): 3.3309367
• Log P: 3.33795
• 摩尔折射率: 88.0031 cm^3
• 极化性: 29.005796 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.62
• LOG S: -2.69
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3