1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 859681
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(nc(nc1)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-17(15(2)24)12-21-20(22-14)23-18-10-6-7-11-19(18)25-13-16-8-4-3-5-9-16/h3-5,8-9,12,18-19H,6-7,10-11,13H2,1-2H3,(H,21,22,23)/t18-,19-/m0/s1
• InChIKey: WVTRAMKPMLTFNY-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethanone
• Synonyms: 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.686906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9804587
• LogD (pH = 7.4): 2.9822607
• Log P: 2.9822838
• Molar Refractivity: 99.5959 cm^3
• Polarizability: 37.624054 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.92
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6