(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 549254
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: c1(nc(ccn1)N)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nccc(n1)N
• InChI: InChI=1S/C10H16N4O2/c11-9-1-3-12-10(13-9)14-4-2-7(6-15)8(16)5-14/h1,3,7-8,15-16H,2,4-6H2,(H2,11,12,13)/t7-,8+/m1/s1
• InChIKey: FQWFPDKLVBRIKA-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(4-amino-2-pyrimidinyl)-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434569
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9071603
• LogD (pH = 7.4): -0.83219635
• Log P: -0.6525896
• Molar Refractivity: 61.9158 cm^3
• Polarizability: 22.430637 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.23
• LOG S: -0.64
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2