3-({[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 326062
• Molecular Formular: C13H19N5O3S
• Molecular Mass: 325.38666
• Monoisotopic Mass: 325.12086049
• SMILES: c12c(c(nc(n1)COC)NCC1CS(=O)(=O)CC1)cnn2C
• Canonical SMILES: COCc1nc(NCC2CCS(=O)(=O)C2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H19N5O3S/c1-18-13-10(6-15-18)12(16-11(17-13)7-21-2)14-5-9-3-4-22(19,20)8-9/h6,9H,3-5,7-8H2,1-2H3,(H,14,16,17)
• InChIKey: ZVBMPTWGMJIRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.771816
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7286819
• LogD (pH = 7.4): -0.7275117
• Log P: -0.72749674
• Molar Refractivity: 95.4393 cm^3
• Polarizability: 32.19694 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.04
• LOG S: -2.0
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 5