6-(4-phenylazepan-1-yl)-9H-purine

• ChemBase ID: 738507
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c12c(N3CCC(c4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5/c1-2-5-13(6-3-1)14-7-4-9-22(10-8-14)17-15-16(19-11-18-15)20-12-21-17/h1-3,5-6,11-12,14H,4,7-10H2,(H,18,19,20,21)
• InChIKey: DMABRQYKVWPUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenylazepan-1-yl)-9H-purine
• IUPAC Traditional name: 6-(4-phenylazepan-1-yl)-9H-purine
• Synonyms: 6-(4-phenyl-1-azepanyl)-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0096335
• LogD (pH = 7.4): 3.1168823
• Log P: 3.1217148
• Molar Refractivity: 87.7141 cm^3
• Polarizability: 33.18189 Å^3
• Polar Surface Area: 57.7 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: 3.9
• LOG S: -4.67
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2