2-amino-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 423152
• Molecular Formular: C14H17N5OS2
• Molecular Mass: 335.44768
• Monoisotopic Mass: 335.08745219
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C14H17N5OS2/c1-2-3-21-14-17-5-8(6-18-14)9-4-11(20)16-7-10-12(9)22-13(15)19-10/h5-6,9H,2-4,7H2,1H3,(H2,15,19)(H,16,20)
• InChIKey: PVQAHODKQXFXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-[2-(propylsulfanyl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-[2-(propylthio)pyrimidin-5-yl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.076859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5156267
• LogD (pH = 7.4): 1.5312161
• Log P: 1.5314199
• Molar Refractivity: 89.2957 cm^3
• Polarizability: 33.53594 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.17
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4