3-[(6-methoxypyrimidin-4-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 770717
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: S1(=O)(=O)CC(Nc2ncnc(c2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H13N3O3S/c1-15-9-4-8(10-6-11-9)12-7-2-3-16(13,14)5-7/h4,6-7H,2-3,5H2,1H3,(H,10,11,12)
• InChIKey: GENQIJRLFSBOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methoxypyrimidin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(6-methoxypyrimidin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7775821
• LogD (pH = 7.4): -0.66776
• Log P: -0.66615903
• Molar Refractivity: 60.5573 cm^3
• Polarizability: 23.114248 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -1.06
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 3