[(1r,4r)-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl]methanol

• ChemBase ID: 444778
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: n1c(nccc1C1CCCC1)NC[C@H]1CC[C@@H](CC1)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H27N3O/c21-12-14-7-5-13(6-8-14)11-19-17-18-10-9-16(20-17)15-3-1-2-4-15/h9-10,13-15,21H,1-8,11-12H2,(H,18,19,20)/t13-,14-
• InChIKey: GPWLUHASXCBUIO-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl]methanol
• IUPAC Traditional name: [(1r,4r)-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl]methanol
• Synonyms: (trans-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.873462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0299647
• LogD (pH = 7.4): 3.0439987
• Log P: 3.0441809
• Molar Refractivity: 86.2001 cm^3
• Polarizability: 32.700043 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.09
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5