(3S,4R)-1-(4-aminopyrimidin-2-yl)-3-ethyl-4-methylpiperidin-4-ol

• ChemBase ID: 320036
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(nc(ccn1)N)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nccc(n1)N
• InChI: InChI=1S/C12H20N4O/c1-3-9-8-16(7-5-12(9,2)17)11-14-6-4-10(13)15-11/h4,6,9,17H,3,5,7-8H2,1-2H3,(H2,13,14,15)/t9-,12+/m0/s1
• InChIKey: NCNZKLBIPCKLIC-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-aminopyrimidin-2-yl)-3-ethyl-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(4-aminopyrimidin-2-yl)-3-ethyl-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-1-(4-aminopyrimidin-2-yl)-3-ethyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13825725
• LogD (pH = 7.4): 0.93765414
• Log P: 1.1246254
• Molar Refractivity: 69.4907 cm^3
• Polarizability: 25.444677 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: 2.27
• LOG S: -2.86
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2