6-{[2-(5-amino-1,3,4-thiadiazol-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: 430044
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C16H16N6O2S/c17-15-22-21-13(25-15)5-6-18-16-19-11-8-24-12-4-2-1-3-9(12)7-10(11)14(23)20-16/h1-4H,5-8H2,(H2,17,22)(H2,18,19,20,23)
• InChIKey: ACUOFLCSCHOOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(5-amino-1,3,4-thiadiazol-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-(5-amino-1,3,4-thiadiazol-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-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.020591
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.62654793
• LogD (pH = 7.4): 0.63775295
• Log P: 0.6471607
• Molar Refractivity: 95.6848 cm^3
• Polarizability: 34.755363 Å^3
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.31
• LOG S: -2.92
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 4