(3aS,6aS)-1-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 596233
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: c1(N2C[C@@H]3[C@H](C2)CCN3C)c2c(nc(n1)C)scc2
• Canonical SMILES: Cc1nc2sccc2c(n1)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C14H18N4S/c1-9-15-13(11-4-6-19-14(11)16-9)18-7-10-3-5-17(2)12(10)8-18/h4,6,10,12H,3,5,7-8H2,1-2H3/t10-,12+/m0/s1
• InChIKey: CFGJDJHQNISGCE-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: 2-methyl-4-[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7310382
• LogD (pH = 7.4): 1.0045769
• Log P: 2.5714138
• Molar Refractivity: 78.652 cm^3
• Polarizability: 29.913029 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -1.61
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1