7-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 390597
• Molecular Formular: C12H15N5O2S
• Molecular Mass: 293.3448
• Monoisotopic Mass: 293.09464575
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(nc(c1)N)SC)CC2
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C12H15N5O2S/c1-20-11-14-7(13)4-8(15-11)17-3-2-12(6-17)5-9(18)16-10(12)19/h4H,2-3,5-6H2,1H3,(H2,13,14,15)(H,16,18,19)
• InChIKey: CXQUVKCDDSWCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[6-amino-2-(methylthio)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111509
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0279547
• LogD (pH = 7.4): 0.30809242
• Log P: 0.69457364
• Molar Refractivity: 78.3219 cm^3
• Polarizability: 28.531002 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -2.15
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2