(1r,4r)-4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexan-1-ol

• ChemBase ID: 559906
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(nc(cc(n1)C)C)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H19N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h7,10-11,16H,3-6H2,1-2H3,(H,13,14,15)/t10-,11-
• InChIKey: KACDOSDSGXJVEC-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexan-1-ol
• Synonyms: trans-4-[(4,6-dimethyl-2-pyrimidinyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71517825
• LogD (pH = 7.4): 0.87412494
• Log P: 0.8765919
• Molar Refractivity: 64.7288 cm^3
• Polarizability: 24.147678 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.05
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 2