N-[1-(6-methylpyridin-2-yl)propan-2-yl]-9H-purin-6-amine

• ChemBase ID: 441022
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c12c(ncnc1[nH]cn2)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(Nc1ncnc2c1nc[nH]2)Cc1cccc(n1)C
• InChI: InChI=1S/C14H16N6/c1-9-4-3-5-11(19-9)6-10(2)20-14-12-13(16-7-15-12)17-8-18-14/h3-5,7-8,10H,6H2,1-2H3,(H2,15,16,17,18,20)
• InChIKey: QRCLXOFIPQPFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-9H-purin-6-amine
• IUPAC Traditional name: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-9H-purin-6-amine
• Synonyms: N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32582417
• LogD (pH = 7.4): 1.095715
• Log P: 1.1439219
• Molar Refractivity: 77.7359 cm^3
• Polarizability: 29.245657 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -1.64
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4