4-(6-aminopyrimidin-4-yl)-2,2-diphenylbutanenitrile

• ChemBase ID: 754073
• Molecular Formular: C20H18N4
• Molecular Mass: 314.38372
• Monoisotopic Mass: 314.1531466
• SMILES: C(C#N)(CCc1cc(ncn1)N)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCc1ncnc(c1)N
• InChI: InChI=1S/C20H18N4/c21-14-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)12-11-18-13-19(22)24-15-23-18/h1-10,13,15H,11-12H2,(H2,22,23,24)
• InChIKey: MLHQQPWXXBAAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5288017
• LogD (pH = 7.4): 3.639018
• Log P: 3.640626
• Molar Refractivity: 106.5612 cm^3
• Polarizability: 36.08311 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.5
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 5