1-[2-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 408628
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1c(N(CC2(CO)CCCC2)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OCC1(CCCC1)CN(c1nccc(n1)N1CCCC(C1)O)C
• InChI: InChI=1S/C17H28N4O2/c1-20(12-17(13-22)7-2-3-8-17)16-18-9-6-15(19-16)21-10-4-5-14(23)11-21/h6,9,14,22-23H,2-5,7-8,10-13H2,1H3
• InChIKey: LXWSOTFRPRRHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-{2-[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9150222
• LogD (pH = 7.4): 1.9593694
• Log P: 2.0814736
• Molar Refractivity: 92.6593 cm^3
• Polarizability: 34.54744 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.6
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5