2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 353948
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Cn1c(=O)c3c(s1)cccc3)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)nc(n(c2=O)C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N4O3S/c1-10-18-13-8-20(7-12(13)16(23)19(10)2)15(22)9-21-17(24)11-5-3-4-6-14(11)25-21/h3-6H,7-9H2,1-2H3
• InChIKey: GNJYLHCJONBMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1,2-benzothiazol-3-one
• Synonyms: 2,3-dimethyl-6-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.917201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27831158
• LogD (pH = 7.4): -0.27831054
• Log P: -0.27831054
• Molar Refractivity: 93.3238 cm^3
• Polarizability: 35.393497 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.89
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 2