N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine

• ChemBase ID: 580169
• Molecular Formular: C14H18N8O2S
• Molecular Mass: 362.41012
• Monoisotopic Mass: 362.12734286
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2c3c([nH]cn3)ncn2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8O2S/c1-25(23,24)21-3-2-4-22-11(7-21)5-10(20-22)6-15-13-12-14(17-8-16-12)19-9-18-13/h5,8-9H,2-4,6-7H2,1H3,(H2,15,16,17,18,19)
• InChIKey: VOUSEIGBEWGOHP-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)-9H-purin-6-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866759
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6548735
• LogD (pH = 7.4): -1.5290377
• Log P: -1.5237378
• Molar Refractivity: 104.2753 cm^3
• Polarizability: 35.460297 Å^3
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.43
• LOG S: -2.79
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 3