N-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 356213
• Molecular Formular: C15H24N6O2S
• Molecular Mass: 352.45506
• Monoisotopic Mass: 352.16814504
• SMILES: c12c(nc(nc1N1CCC(NS(=O)(=O)C)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H24N6O2S/c1-4-5-13-17-14-12(10-16-20(14)2)15(18-13)21-8-6-11(7-9-21)19-24(3,22)23/h10-11,19H,4-9H2,1-3H3
• InChIKey: RDMJWFCWURPXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-[1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.88373893
• LogD (pH = 7.4): 0.9835795
• Log P: 0.9850442
• Molar Refractivity: 104.927 cm^3
• Polarizability: 36.21089 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.79
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4