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

• ChemBase ID: 836405
• Molecular Formular: C14H25N5OS
• Molecular Mass: 311.4462
• Monoisotopic Mass: 311.17798145
• SMILES: N1(c2nc(nc(c2)N)SCCCC)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C14H25N5OS/c1-4-5-6-21-14-16-12(15)7-13(17-14)19-8-10(18(2)3)11(20)9-19/h7,10-11,20H,4-6,8-9H2,1-3H3,(H2,15,16,17)/t10-,11-/m0/s1
• InChIKey: JDCCXKSWOUCOTR-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169205
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1064587
• LogD (pH = 7.4): 0.93108594
• Log P: 2.3214443
• Molar Refractivity: 90.7888 cm^3
• Polarizability: 33.72554 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -1.71
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6