(1r,4r)-4-{[6-(dimethylamino)pyrimidin-4-yl]amino}cyclohexan-1-ol

• ChemBase ID: 483622
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(cc(ncn1)N[C@@H]1CC[C@H](CC1)O)N(C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ncnc(c1)N(C)C
• InChI: InChI=1S/C12H20N4O/c1-16(2)12-7-11(13-8-14-12)15-9-3-5-10(17)6-4-9/h7-10,17H,3-6H2,1-2H3,(H,13,14,15)/t9-,10-
• InChIKey: KEECNOARAMIEIY-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[6-(dimethylamino)pyrimidin-4-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-{[6-(dimethylamino)pyrimidin-4-yl]amino}cyclohexan-1-ol
• Synonyms: trans-4-{[6-(dimethylamino)-4-pyrimidinyl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22494936
• LogD (pH = 7.4): 1.0594524
• Log P: 1.2320246
• Molar Refractivity: 70.6554 cm^3
• Polarizability: 25.440067 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -2.08
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3