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

• ChemBase ID: 841075
• Molecular Formular: C16H11N3O2S
• Molecular Mass: 309.34244
• Monoisotopic Mass: 309.05719761
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3c(cc1)cccc3)scc2
• Canonical SMILES: O=c1n(ccc2c1cccc2)Cc1cc(=O)n2c(n1)scc2
• InChI: InChI=1S/C16H11N3O2S/c20-14-9-12(17-16-19(14)7-8-22-16)10-18-6-5-11-3-1-2-4-13(11)15(18)21/h1-9H,10H2
• InChIKey: NVVQKNWZMOLBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1088593
• LogD (pH = 7.4): 2.1088593
• Log P: 2.1088593
• Molar Refractivity: 87.2493 cm^3
• Polarizability: 31.93073 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -2.04
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 2