1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(9H-purin-6-yl)piperazin-2-one

• ChemBase ID: 492277
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c12c(N3CC(=O)N(Cc4cc5c(OCO5)cc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H16N6O3/c24-14-7-23(17-15-16(19-8-18-15)20-9-21-17)4-3-22(14)6-11-1-2-12-13(5-11)26-10-25-12/h1-2,5,8-9H,3-4,6-7,10H2,(H,18,19,20,21)
• InChIKey: QWUNIXWPVNXICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(9H-purin-6-yl)piperazin-2-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(9H-purin-6-yl)piperazin-2-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(9H-purin-6-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.833203
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6023599
• LogD (pH = 7.4): 0.6961234
• Log P: 0.70053154
• Molar Refractivity: 92.4382 cm^3
• Polarizability: 35.136654 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -2.67
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 3