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

• ChemBase ID: 835241
• Molecular Formular: C15H25N5S
• Molecular Mass: 307.4575
• Monoisotopic Mass: 307.18306683
• SMILES: N1(c2nc(nc(c2)N)SCCCC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H25N5S/c1-3-4-7-21-15-17-13(16)8-14(18-15)20-9-11-5-6-19(2)12(11)10-20/h8,11-12H,3-7,9-10H2,1-2H3,(H2,16,17,18)/t11-,12+/m0/s1
• InChIKey: OZRQZHXKSYQOSQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2574852
• LogD (pH = 7.4): 1.55733
• Log P: 3.0175297
• Molar Refractivity: 92.3765 cm^3
• Polarizability: 34.211777 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -3.13
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5