(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 511194
• Molecular Formular: C11H18N4OS
• Molecular Mass: 254.35182
• Monoisotopic Mass: 254.12013222
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C11H18N4OS/c1-7-5-15(6-11(7,2)16)9-4-8(12)13-10(14-9)17-3/h4,7,16H,5-6H2,1-3H3,(H2,12,13,14)/t7-,11+/m1/s1
• InChIKey: VWYCQEMAWPBSAU-HQJQHLMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[6-amino-2-(methylthio)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12926622
• LogD (pH = 7.4): 1.468731
• Log P: 1.8427716
• Molar Refractivity: 73.0967 cm^3
• Polarizability: 26.684105 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.23
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2