(2S)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-cyclohexylpropan-1-ol

• ChemBase ID: 575039
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1c(c(cnc1N)C)N[C@@H](CC1CCCCC1)CO
• Canonical SMILES: OC[C@@H](Nc1nc(N)ncc1C)CC1CCCCC1
• InChI: InChI=1S/C14H24N4O/c1-10-8-16-14(15)18-13(10)17-12(9-19)7-11-5-3-2-4-6-11/h8,11-12,19H,2-7,9H2,1H3,(H3,15,16,17,18)/t12-/m0/s1
• InChIKey: LCXCKEBVOUCPBN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-cyclohexylpropan-1-ol
• IUPAC Traditional name: (2S)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-cyclohexylpropan-1-ol
• Synonyms: (2S)-2-[(2-amino-5-methylpyrimidin-4-yl)amino]-3-cyclohexylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0639743
• LogD (pH = 7.4): 2.140094
• Log P: 2.3308158
• Molar Refractivity: 79.3027 cm^3
• Polarizability: 29.04583 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.28
• LOG S: -3.06
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5