2-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 335065
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: n12c(sc(n2)CC)nc(cc1=O)Cn1c(=O)c2c(cc1)cccc2
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C17H14N4O2S/c1-2-14-19-21-15(22)9-12(18-17(21)24-14)10-20-8-7-11-5-3-4-6-13(11)16(20)23/h3-9H,2,10H2,1H3
• InChIKey: GEBLUBQYQCKFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)isoquinolin-1-one
• Synonyms: 2-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.694117
• LogD (pH = 7.4): 2.694117
• Log P: 2.694117
• Molar Refractivity: 94.6038 cm^3
• Polarizability: 34.7643 Å^3
• Polar Surface Area: 65.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -2.92
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3