N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine

• ChemBase ID: 549518
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c12c([nH]cn1)ncnc2NCC1CNCCOC1
• Canonical SMILES: C1CNCC(CO1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H16N6O/c1-2-18-5-8(3-12-1)4-13-10-9-11(15-6-14-9)17-7-16-10/h6-8,12H,1-5H2,(H2,13,14,15,16,17)
• InChIKey: GNUVIQRQPUXWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.034995
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.0760117
• LogD (pH = 7.4): -2.8661647
• Log P: -1.2016326
• Molar Refractivity: 68.449 cm^3
• Polarizability: 25.8949 Å^3
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.37
• LOG S: -1.0
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 3