4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine

• ChemBase ID: 731591
• Molecular Formular: C15H19N5S2
• Molecular Mass: 333.47486
• Monoisotopic Mass: 333.10818763
• SMILES: N1(c2nc(nc(c2)Sc2sccc2)N)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Nc1nc(Sc2cccs2)cc(n1)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H19N5S2/c1-19-5-4-10-8-20(9-11(10)19)12-7-13(18-15(16)17-12)22-14-3-2-6-21-14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,16,17,18)/t10-,11+/m0/s1
• InChIKey: AYISDZAEJXMUIW-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• Synonyms: 4-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-6-(2-thienylthio)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.471659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24709709
• LogD (pH = 7.4): 1.9717575
• Log P: 3.304379
• Molar Refractivity: 94.6446 cm^3
• Polarizability: 35.093975 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -3.54
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3