(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(dimethylamino)piperidin-3-ol

• ChemBase ID: 560125
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1c(N2C[C@@H]([C@H](CC2)N(C)C)O)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: CN([C@H]1CCN(C[C@@H]1O)c1cc(N)nc(n1)SCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N5OS/c1-13-4-6-14(7-5-13)12-26-19-21-17(20)10-18(22-19)24-9-8-15(23(2)3)16(25)11-24/h4-7,10,15-16,25H,8-9,11-12H2,1-3H3,(H2,20,21,22)/t15-,16-/m0/s1
• InChIKey: WAHUZWAJEVMDPF-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(dimethylamino)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(dimethylamino)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}-4-(dimethylamino)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6754215
• LogD (pH = 7.4): 1.135108
• Log P: 3.2953997
• Molar Refractivity: 111.4344 cm^3
• Polarizability: 41.39327 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -3.25
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5