(3S,4S)-3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 473589
• Molecular Formular: C17H29N5O3S
• Molecular Mass: 383.50886
• Monoisotopic Mass: 383.19911081
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC1CCN(c2nc(nc(c2)CC)N(C)C)CC1
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C17H29N5O3S/c1-4-12-9-16(20-17(19-12)21(2)3)22-7-5-13(6-8-22)18-14-10-26(24,25)11-15(14)23/h9,13-15,18,23H,4-8,10-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ZJKBMLNSLUDREG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720356
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.2100134
• LogD (pH = 7.4): -1.1668588
• Log P: 0.10451987
• Molar Refractivity: 102.4483 cm^3
• Polarizability: 39.59001 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -1.46
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5