(2S)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-cyclohexylpropan-1-ol

• ChemBase ID: 859380
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1(ncnc(c1)CN)N[C@@H](CC1CCCCC1)CO
• Canonical SMILES: OC[C@@H](Nc1ncnc(c1)CN)CC1CCCCC1
• InChI: InChI=1S/C14H24N4O/c15-8-12-7-14(17-10-16-12)18-13(9-19)6-11-4-2-1-3-5-11/h7,10-11,13,19H,1-6,8-9,15H2,(H,16,17,18)/t13-/m0/s1
• InChIKey: QBYLOYFXOUAOCV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-cyclohexylpropan-1-ol
• IUPAC Traditional name: (2S)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-cyclohexylpropan-1-ol
• Synonyms: (2S)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-cyclohexylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4970032
• LogD (pH = 7.4): 0.1215956
• Log P: 1.1747746
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 29.502605 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.58
• LOG S: -1.47
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6