4-[3-(2-amino-1,3-thiazol-4-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 788396
• Molecular Formular: C15H17N5OS2
• Molecular Mass: 347.45838
• Monoisotopic Mass: 347.08745219
• SMILES: c12c(ncn(c1=O)CCCc1nc(sc1)N)sc1c2CCNC1
• Canonical SMILES: Nc1scc(n1)CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H17N5OS2/c16-15-19-9(7-22-15)2-1-5-20-8-18-13-12(14(20)21)10-3-4-17-6-11(10)23-13/h7-8,17H,1-6H2,(H2,16,19)
• InChIKey: QHOPTZPKUPLUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-amino-1,3-thiazol-4-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[3-(2-amino-1,3-thiazol-4-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.735594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2037771
• LogD (pH = 7.4): 0.5840994
• Log P: 1.4712683
• Molar Refractivity: 93.3304 cm^3
• Polarizability: 34.006996 Å^3
• Polar Surface Area: 83.61 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: 0.33
• LOG S: -3.32
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4