3-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 546763
• Molecular Formular: C14H18N6O2S
• Molecular Mass: 334.39672
• Monoisotopic Mass: 334.12119485
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N6O2S/c21-23(22)6-3-11(7-23)19-10-1-4-20(5-2-10)14-12-13(16-8-15-12)17-9-18-14/h3,6,8-11,19H,1-2,4-5,7H2,(H,15,16,17,18)
• InChIKey: TYNRDZIDKUXOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845501
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3146908
• LogD (pH = 7.4): -1.4821308
• Log P: -0.94175607
• Molar Refractivity: 86.945 cm^3
• Polarizability: 33.95448 Å^3
• Polar Surface Area: 103.87 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: -0.08
• LOG S: -1.87
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3