N-methyl-N-(quinolin-8-ylmethyl)-9H-purin-6-amine

• ChemBase ID: 751761
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: c12c(N(Cc3c4ncccc4ccc3)C)ncnc1[nH]cn2
• Canonical SMILES: CN(c1ncnc2c1nc[nH]2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C16H14N6/c1-22(16-14-15(19-9-18-14)20-10-21-16)8-12-5-2-4-11-6-3-7-17-13(11)12/h2-7,9-10H,8H2,1H3,(H,18,19,20,21)
• InChIKey: ONPXZSANRYZTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(quinolin-8-ylmethyl)-9H-purin-6-amine
• IUPAC Traditional name: N-methyl-N-(quinolin-8-ylmethyl)-9H-purin-6-amine
• Synonyms: N-methyl-N-(8-quinolinylmethyl)-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1607575
• LogD (pH = 7.4): 2.2828355
• Log P: 2.2880847
• Molar Refractivity: 84.8614 cm^3
• Polarizability: 33.24981 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.47
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3