4-(6-aminopyridin-3-yl)-2,2-diphenylbutanenitrile

• ChemBase ID: 530999
• Molecular Formular: C21H19N3
• Molecular Mass: 313.39566
• Monoisotopic Mass: 313.15789762
• SMILES: C(C#N)(CCc1cnc(N)cc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCc1ccc(nc1)N
• InChI: InChI=1S/C21H19N3/c22-16-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)14-13-17-11-12-20(23)24-15-17/h1-12,15H,13-14H2,(H2,23,24)
• InChIKey: FKAUPNJMOYNSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-aminopyridin-3-yl)-2,2-diphenylbutanenitrile
• IUPAC Traditional name: 4-(6-aminopyridin-3-yl)-2,2-diphenylbutanenitrile
• Synonyms: 4-(6-aminopyridin-3-yl)-2,2-diphenylbutanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4638157
• LogD (pH = 7.4): 4.405716
• Log P: 4.472548
• Molar Refractivity: 108.1638 cm^3
• Polarizability: 37.006824 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -5.24
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 5