2-[(3S,4R)-4-amino-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]ethan-1-ol

• ChemBase ID: 768555
• Molecular Formular: C14H25N5OS
• Molecular Mass: 311.4462
• Monoisotopic Mass: 311.17798145
• SMILES: n1c(N2C[C@@H]([C@H](C2)N)CCO)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1C[C@@H]([C@H](C1)N)CCO
• InChI: InChI=1S/C14H25N5OS/c1-2-3-6-21-14-17-12(16)7-13(18-14)19-8-10(4-5-20)11(15)9-19/h7,10-11,20H,2-6,8-9,15H2,1H3,(H2,16,17,18)/t10-,11-/m0/s1
• InChIKey: VHLXYVCNNDHEIM-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
• Synonyms: 2-{(3S*,4R*)-4-amino-1-[6-amino-2-(butylthio)pyrimidin-4-yl]pyrrolidin-3-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960601
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.890705
• LogD (pH = 7.4): -0.6769071
• Log P: 1.6833243
• Molar Refractivity: 90.5685 cm^3
• Polarizability: 33.72559 Å^3
• Polar Surface Area: 101.29 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: 1.48
• LOG S: -1.73
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7