[(1r,4r)-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol

• ChemBase ID: 863795
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(c(ncnc1C)NC[C@H]1CC[C@@H](CC1)CO)C
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNc1ncnc(c1C)C
• InChI: InChI=1S/C14H23N3O/c1-10-11(2)16-9-17-14(10)15-7-12-3-5-13(8-18)6-4-12/h9,12-13,18H,3-8H2,1-2H3,(H,15,16,17)/t12-,13-
• InChIKey: SCGIHWIORFKMGF-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol
• IUPAC Traditional name: [(1r,4r)-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol
• Synonyms: (trans-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.643053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2540799
• LogD (pH = 7.4): 1.7902129
• Log P: 1.8043401
• Molar Refractivity: 75.0076 cm^3
• Polarizability: 27.824997 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.05
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4