6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 509342
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: c1(nc(nc(c1)CN)C)N[C@H](C1CCCCC1)C
• Canonical SMILES: NCc1cc(N[C@H](C2CCCCC2)C)nc(n1)C
• InChI: InChI=1S/C14H24N4/c1-10(12-6-4-3-5-7-12)16-14-8-13(9-15)17-11(2)18-14/h8,10,12H,3-7,9,15H2,1-2H3,(H,16,17,18)/t10-/m0/s1
• InChIKey: DGWCFHMJQRESET-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.976067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32962474
• LogD (pH = 7.4): 1.354327
• Log P: 2.4536166
• Molar Refractivity: 75.969 cm^3
• Polarizability: 28.81015 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -2.26
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4