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

• ChemBase ID: 577452
• Molecular Formular: C16H14N4
• Molecular Mass: 262.30916
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)propanenitrile
• Synonyms: 2-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanenitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.746378
• LogD (pH = 7.4): 3.3273163
• Log P: 3.3437328
• Molar Refractivity: 77.888 cm^3
• Polarizability: 31.299885 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.15
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2