N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 433038
• Molecular Formular: C16H20N8
• Molecular Mass: 324.3836
• Monoisotopic Mass: 324.18109268
• SMILES: c12c(N3CCC(NCc4ncc(nc4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: Cc1cnc(cn1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N8/c1-11-6-18-13(7-17-11)8-19-12-2-4-24(5-3-12)16-14-15(21-9-20-14)22-10-23-16/h6-7,9-10,12,19H,2-5,8H2,1H3,(H,20,21,22,23)
• InChIKey: NLHJKSLKWOBXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851057
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1763122
• LogD (pH = 7.4): -1.3433738
• Log P: -0.57081103
• Molar Refractivity: 90.852 cm^3
• Polarizability: 34.75383 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.61
• LOG S: -1.08
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4