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

• ChemBase ID: 536003
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1nc(nc(c1)O)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-19-12(9-15(24)20-11)4-6-17-16-18-7-5-14(21-16)22-8-2-3-13(23)10-22/h5,7,9,13,23H,2-4,6,8,10H2,1H3,(H,17,18,21)(H,19,20,24)
• InChIKey: DCGNWNDXLRUUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.697461
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.5680467
• LogD (pH = 7.4): 1.5942115
• Log P: 1.7600412
• Molar Refractivity: 93.4806 cm^3
• Polarizability: 33.74118 Å^3
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.91
• LOG S: -3.24
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 5