6-{[2-(1,3-thiazol-2-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 520205
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1nccs1
• Canonical SMILES: O=c1[nH]c(NCCc2nccs2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H16N4O2S/c22-16-12-9-11-3-1-2-4-14(11)23-10-13(12)20-17(21-16)19-6-5-15-18-7-8-24-15/h1-4,7-8H,5-6,9-10H2,(H2,19,20,21,22)
• InChIKey: IRTAEVCRNMKMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(1,3-thiazol-2-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-{[2-(1,3-thiazol-2-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-{[2-(1,3-thiazol-2-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.020622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6475859
• LogD (pH = 7.4): 1.6660678
• Log P: 1.6755834
• Molar Refractivity: 91.3883 cm^3
• Polarizability: 34.43101 Å^3
• Polar Surface Area: 75.61 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: 2.57
• LOG S: -3.88
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4