4-(4-{2-methyl-7-oxo-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}piperidin-1-yl)-1λ6-thiane-1,1-dione

• ChemBase ID: 640010
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: c12c(=O)n(cnc1cn(n2)C)C1CCN(C2CCS(=O)(=O)CC2)CC1
• Canonical SMILES: O=c1n(cnc2c1nn(c2)C)C1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H23N5O3S/c1-19-10-14-15(18-19)16(22)21(11-17-14)13-2-6-20(7-3-13)12-4-8-25(23,24)9-5-12/h10-13H,2-9H2,1H3
• InChIKey: KDQZDFMEGVIMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-methyl-7-oxo-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}piperidin-1-yl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(4-{2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl}piperidin-1-yl)-1λ^6-thiane-1,1-dione
• Synonyms: 6-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.9622617
• LogD (pH = 7.4): -1.5425503
• Log P: -1.3710222
• Molar Refractivity: 107.6086 cm^3
• Polarizability: 36.313717 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.74
• LOG S: -1.69
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 2