(1S,2S)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol

• ChemBase ID: 432444
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: n1c(N[C@@H]2[C@@H](O)CCCC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N[C@H]1CCCC[C@@H]1O)N
• InChI: InChI=1S/C12H20N4O/c1-2-8-7-14-12(13)16-11(8)15-9-5-3-4-6-10(9)17/h7,9-10,17H,2-6H2,1H3,(H3,13,14,15,16)/t9-,10-/m0/s1
• InChIKey: HZFIWIGTERGTRT-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-[(2-amino-5-ethylpyrimidin-4-yl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589218
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.40094185
• LogD (pH = 7.4): 1.4748298
• Log P: 1.6491882
• Molar Refractivity: 69.8939 cm^3
• Polarizability: 25.368803 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.96
• LOG S: -2.02
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3