N-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine

• ChemBase ID: 507442
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: N1(C2(CNc3ncncc3)CCCC2)CCCCC1
• Canonical SMILES: C1CCN(CC1)C1(CCCC1)CNc1ccncn1
• InChI: InChI=1S/C15H24N4/c1-4-10-19(11-5-1)15(7-2-3-8-15)12-17-14-6-9-16-13-18-14/h6,9,13H,1-5,7-8,10-12H2,(H,16,17,18)
• InChIKey: DUYXQQAABLSVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine
• Synonyms: N-[(1-piperidin-1-ylcyclopentyl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Log P: 2.2644525
• Molar Refractivity: 79.6935 cm^3
• Polarizability: 30.002626 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.39947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2275972
• LogD (pH = 7.4): 0.14411196

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -1.73
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1