13-[2-(propylsulfanyl)pyrimidin-5-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 371047
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C16H17N5OS2/c1-2-4-23-15-18-7-10(8-19-15)11-6-13(22)17-9-12-14(11)21-3-5-24-16(21)20-12/h3,5,7-8,11H,2,4,6,9H2,1H3,(H,17,22)
• InChIKey: WEAMYTASNCQRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[2-(propylsulfanyl)pyrimidin-5-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC Traditional name: 13-[2-(propylsulfanyl)pyrimidin-5-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-[2-(propylthio)pyrimidin-5-yl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.150315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.541624
• LogD (pH = 7.4): 1.5468482
• Log P: 1.546916
• Molar Refractivity: 107.4614 cm^3
• Polarizability: 36.256474 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.67
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4