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

• ChemBase ID: 789669
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2)C1CCC1
• InChI: InChI=1S/C18H22N8O/c27-18(12-3-1-4-12)25-5-2-6-26-14(9-25)7-13(24-26)8-19-16-15-17(21-10-20-15)23-11-22-16/h7,10-12H,1-6,8-9H2,(H2,19,20,21,22,23)
• InChIKey: FSZVBMHVOAMNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine
• Synonyms: N-{[5-(cyclobutylcarbonyl)-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: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07445206
• LogD (pH = 7.4): 0.20028831
• Log P: 0.20558833
• Molar Refractivity: 112.6745 cm^3
• Polarizability: 37.93078 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -2.21
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4