1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 863413
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: N1(C(=O)Cc2ncsc2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)Cc1cscn1
• InChI: InChI=1S/C17H14N4OS/c22-16(6-14-10-23-11-19-14)21-8-13-7-18-17(20-15(13)9-21)12-4-2-1-3-5-12/h1-5,7,10-11H,6,8-9H2
• InChIKey: QIEUHSDZAOPFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 2-phenyl-6-(1,3-thiazol-4-ylacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.307117
• LogD (pH = 7.4): 2.3073583
• Log P: 2.3073614
• Molar Refractivity: 98.538 cm^3
• Polarizability: 34.020115 Å^3
• Polar Surface Area: 58.98 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: 1.18
• LOG S: -2.56
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3