2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 314245
• Molecular Formular: C17H13N3O2S
• Molecular Mass: 323.36902
• Monoisotopic Mass: 323.07284767
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3c(s1)cccc3)cccc2C
• Canonical SMILES: O=c1n(Cc2cc(=O)n3c(n2)cccc3C)sc2c1cccc2
• InChI: InChI=1S/C17H13N3O2S/c1-11-5-4-8-15-18-12(9-16(21)20(11)15)10-19-17(22)13-6-2-3-7-14(13)23-19/h2-9H,10H2,1H3
• InChIKey: FVPJWLCHFSEMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,2-benzothiazol-3-one
• Synonyms: 6-methyl-2-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9954864
• LogD (pH = 7.4): 1.9954871
• Log P: 1.9954871
• Molar Refractivity: 92.2549 cm^3
• Polarizability: 33.647217 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: 2.68
• LOG S: -3.85
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 2