4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzonitrile

• ChemBase ID: 399170
• Molecular Formular: C16H15N5
• Molecular Mass: 277.3238
• Monoisotopic Mass: 277.13274551
• SMILES: n12c(nc(cc1NCc1ccc(C#N)cc1)C)cc(n2)C
• Canonical SMILES: N#Cc1ccc(cc1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C16H15N5/c1-11-7-15(21-16(19-11)8-12(2)20-21)18-10-14-5-3-13(9-17)4-6-14/h3-8,18H,10H2,1-2H3
• InChIKey: HKOFTALZNKKONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzonitrile
• IUPAC Traditional name: 4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzonitrile
• Synonyms: 4-{[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.057966
• LogD (pH = 7.4): 2.0583465
• Log P: 2.0583515
• Molar Refractivity: 92.7379 cm^3
• Polarizability: 30.307367 Å^3
• Polar Surface Area: 66.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.67
• Polar Surface Area: 66.01 Å^2
• Rotatable Bonds: 3