(1S,2S)-2-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}cyclohexan-1-ol

• ChemBase ID: 763209
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1c(nc(cc1N[C@@H]1[C@@H](O)CCCC1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(N[C@H]2CCCC[C@@H]2O)nc(n1)N)C
• InChI: InChI=1S/C13H22N4O2/c1-8(2)19-12-7-11(16-13(14)17-12)15-9-5-3-4-6-10(9)18/h7-10,18H,3-6H2,1-2H3,(H3,14,15,16,17)/t9-,10-/m0/s1
• InChIKey: HUAWRPWWSUINQP-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582143
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.55788475
• LogD (pH = 7.4): 1.774147
• Log P: 1.9013673
• Molar Refractivity: 76.1958 cm^3
• Polarizability: 27.982882 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.92
• LOG S: -3.64
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 4