1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-benzylpiperidin-4-ol

• ChemBase ID: 320110
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(cc(nc1N)N1CCC(CC1)(Cc1ccccc1)O)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c21-19-22-17(14-18(23-19)25-10-12-27-13-11-25)24-8-6-20(26,7-9-24)15-16-4-2-1-3-5-16/h1-5,14,26H,6-13,15H2,(H2,21,22,23)
• InChIKey: WMIJCKOWIWPNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-benzylpiperidin-4-ol
• IUPAC Traditional name: 1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-benzylpiperidin-4-ol
• Synonyms: 1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-benzylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580217
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0826862
• LogD (pH = 7.4): 2.2396638
• Log P: 2.3410604
• Molar Refractivity: 108.9089 cm^3
• Polarizability: 39.74238 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.89
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4