2-methyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)propanenitrile

• ChemBase编号: 577452
• 分子式: C16H14N4
• 平均质量: 262.30916
• 单一同位素质量: 262.12184647
• SMILES: c12c(ncnc1[nH]cc2)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ncnc2c1cc[nH]2)(C)C
• InChI: InChI=1S/C16H14N4/c1-16(2,9-17)12-5-3-11(4-6-12)14-13-7-8-18-15(13)20-10-19-14/h3-8,10H,1-2H3,(H,18,19,20)
• InChIKey: NFJKWBZINZZFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)propanenitrile
• IUPAC传统名: 2-methyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)propanenitrile
• 别名: 2-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanenitrile

理论计算性质

JChem

• Acid pKa: 13.934197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.746378
• LogD (pH = 7.4): 3.3273163
• Log P: 3.3437328
• 摩尔折射率: 77.888 cm^3
• 极化性: 31.299885 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.15
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2