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

• ChemBase ID: 615985
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: c1(nc(ccn1)N)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)c1nccc(n1)N
• InChI: InChI=1S/C10H16N4O2/c11-8-2-4-12-9(13-8)14-5-1-3-10(16,6-14)7-15/h2,4,15-16H,1,3,5-7H2,(H2,11,12,13)
• InChIKey: DWPQZCOCVCSFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5594425
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6419232
• LogD (pH = 7.4): -0.567165
• Log P: -0.38877386
• Molar Refractivity: 61.7962 cm^3
• Polarizability: 22.43063 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: -0.06
• LOG S: -0.78
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2