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

• ChemBase ID: 766020
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C16H18N6OS/c1-2-3-17-15-19-7-10(8-20-15)11-6-13(23)18-9-12-14(11)22-4-5-24-16(22)21-12/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,23)(H,17,19,20)
• InChIKey: RBWNYEQZQDHVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[2-(propylamino)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-(propylamino)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-(propylamino)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: 13.2933855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48825866
• LogD (pH = 7.4): 0.49516588
• Log P: 0.49525493
• Molar Refractivity: 104.8471 cm^3
• Polarizability: 34.33195 Å^3
• Polar Surface Area: 84.21 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: 0.6
• LOG S: -2.21
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4