4-[2-(1H-imidazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 379579
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c12c(ncn(c1=O)CCc1nc[nH]c1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2c[nH]cn2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C14H15N5OS/c20-14-12-10-1-3-15-6-11(10)21-13(12)18-8-19(14)4-2-9-5-16-7-17-9/h5,7-8,15H,1-4,6H2,(H,16,17)
• InChIKey: YYZNEMALAMDCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8515878
• LogD (pH = 7.4): -0.38820386
• Log P: 0.5500203
• Molar Refractivity: 82.1481 cm^3
• Polarizability: 30.038797 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.44
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3