[(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(oxan-4-ylmethyl)amine

• ChemBase ID: 380587
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: c1(ncc(cn1)CN(CC1CCOCC1)CC)C1CCCCC1
• Canonical SMILES: CCN(Cc1cnc(nc1)C1CCCCC1)CC1CCOCC1
• InChI: InChI=1S/C19H31N3O/c1-2-22(14-16-8-10-23-11-9-16)15-17-12-20-19(21-13-17)18-6-4-3-5-7-18/h12-13,16,18H,2-11,14-15H2,1H3
• InChIKey: RGHSHRGITUVMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(oxan-4-ylmethyl)amine
• IUPAC Traditional name: [(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(oxan-4-ylmethyl)amine
• Synonyms: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13503553
• LogD (pH = 7.4): 1.5040318
• Log P: 3.1549168
• Molar Refractivity: 95.1337 cm^3
• Polarizability: 36.846504 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -2.85
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6