N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 765367
• Molecular Formular: C15H18N6O2S2
• Molecular Mass: 378.47242
• Monoisotopic Mass: 378.09326585
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2c3c(ncn2)scc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C15H18N6O2S2/c1-25(22,23)20-4-2-5-21-12(9-20)7-11(19-21)8-16-14-13-3-6-24-15(13)18-10-17-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,17,18)
• InChIKey: DMPUAUXPFJZMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.772783
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.052470744
• LogD (pH = 7.4): 0.065855384
• Log P: 0.06602886
• Molar Refractivity: 108.7049 cm^3
• Polarizability: 37.29921 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.85
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3