[(2S,4R)-4-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 854987
• Molecular Formular: C14H25N5OS
• Molecular Mass: 311.4462
• Monoisotopic Mass: 311.17798145
• SMILES: n1c(nc(cc1N[C@@H]1C[C@H](N(C1)C)CO)N)SCCCC
• Canonical SMILES: CCCCSc1nc(N[C@H]2CN([C@@H](C2)CO)C)cc(n1)N
• InChI: InChI=1S/C14H25N5OS/c1-3-4-5-21-14-17-12(15)7-13(18-14)16-10-6-11(9-20)19(2)8-10/h7,10-11,20H,3-6,8-9H2,1-2H3,(H3,15,16,17,18)/t10-,11+/m1/s1
• InChIKey: MQFSJKYCUUFZEL-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-yl]methanol
• Synonyms: ((2S,4R)-4-{[6-amino-2-(butylthio)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110251
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.125346
• LogD (pH = 7.4): 0.74825674
• Log P: 1.7461383
• Molar Refractivity: 91.4194 cm^3
• Polarizability: 33.72603 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.18
• LOG S: -2.33
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7