2-(4-methyl-6-{4-[(oxan-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase ID: 567048
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nc(N2CCC(NCC3OCCCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCC1CCCCO1
• InChI: InChI=1S/C22H30N4O2/c1-16-14-21(25-22(24-16)19-7-2-3-8-20(19)27)26-11-9-17(10-12-26)23-15-18-6-4-5-13-28-18/h2-3,7-8,14,17-18,23,27H,4-6,9-13,15H2,1H3
• InChIKey: TVPKMGDLBMRFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-6-{4-[(oxan-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-methyl-6-{4-[(oxan-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• Synonyms: 2-(4-methyl-6-{4-[(tetrahydro-2H-pyran-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.3465133
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23799263
• LogD (pH = 7.4): 1.8433998
• Log P: 2.0651438
• Molar Refractivity: 122.46 cm^3
• Polarizability: 43.340702 Å^3
• Polar Surface Area: 70.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -2.96
• Polar Surface Area: 70.51 Å^2