6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase ID: 547985
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1nc(cc(n1)O)N
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H21N7O2/c16-11-8-14(24)20-12(19-11)3-5-17-15-18-6-4-13(21-15)22-7-1-2-10(23)9-22/h4,6,8,10,23H,1-3,5,7,9H2,(H,17,18,21)(H3,16,19,20,24)
• InChIKey: FLMLSLOXAJGLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• Synonyms: 6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355251
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.21296301
• LogD (pH = 7.4): 1.2393357
• Log P: 1.4049755
• Molar Refractivity: 93.903 cm^3
• Polarizability: 33.13949 Å^3
• Polar Surface Area: 133.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.4
• LOG S: -2.81
• Polar Surface Area: 133.31 Å^2
• Rotatable Bonds: 5