(3aR,7aS)-2-{thieno[2,3-d]pyrimidin-4-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 628952
• Molecular Formular: C14H15N3S
• Molecular Mass: 257.354
• Monoisotopic Mass: 257.0986685
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H15N3S/c1-2-4-11-8-17(7-10(11)3-1)13-12-5-6-18-14(12)16-9-15-13/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11+
• InChIKey: CVFZPOJFRDSPQQ-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{thieno[2,3-d]pyrimidin-4-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{thieno[2,3-d]pyrimidin-4-yl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1834347
• LogD (pH = 7.4): 3.1948094
• Log P: 3.1949565
• Molar Refractivity: 75.7577 cm^3
• Polarizability: 28.222792 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -3.73
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1