2-methyl-N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]propanamide

• ChemBase ID: 430089
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cnc(NC(=O)C(C)C)cc1
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cn1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C15H16N6O/c1-9(2)15(22)20-12-5-4-11(6-16-12)21-8-19-13-10(3)17-7-18-14(13)21/h4-9H,1-3H3,(H,16,20,22)
• InChIKey: PVTFAXJZKBQPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]propanamide
• IUPAC Traditional name: 2-methyl-N-[5-(6-methylpurin-9-yl)pyridin-2-yl]propanamide
• Synonyms: 2-methyl-N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.414105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.543038
• LogD (pH = 7.4): 1.5740693
• Log P: 1.574478
• Molar Refractivity: 93.3915 cm^3
• Polarizability: 31.907892 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.43
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3