N-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 558659
• Molecular Formular: C11H17N7O2S
• Molecular Mass: 311.36338
• Monoisotopic Mass: 311.11644382
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C11H17N7O2S/c1-21(19,20)17-7-2-4-18(5-3-7)10-8-9(14-6-13-8)15-11(12)16-10/h6-7,17H,2-5H2,1H3,(H3,12,13,14,15,16)
• InChIKey: TYFMRCBONHGALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-[1-(2-amino-9H-purin-6-yl)-4-piperidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.699315
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2194501
• LogD (pH = 7.4): -1.2210836
• Log P: -1.2191197
• Molar Refractivity: 79.4005 cm^3
• Polarizability: 30.206158 Å^3
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.03
• LOG S: -2.81
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 2