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

• ChemBase ID: 791674
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c(nc(cc1N[C@H]1[C@H](O)CNCC1)N)SCc1ccc(cc1)C
• Canonical SMILES: Nc1nc(SCc2ccc(cc2)C)nc(c1)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H23N5OS/c1-11-2-4-12(5-3-11)10-24-17-21-15(18)8-16(22-17)20-13-6-7-19-9-14(13)23/h2-5,8,13-14,19,23H,6-7,9-10H2,1H3,(H3,18,20,21,22)/t13-,14-/m1/s1
• InChIKey: SACYCJCIZASQDQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22604
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5928125
• LogD (pH = 7.4): -0.048788823
• Log P: 2.277086
• Molar Refractivity: 101.9049 cm^3
• Polarizability: 37.71098 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.82
• LOG S: -2.27
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5