N-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

• ChemBase ID: 750945
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(NC2CCN(Cc3occc3)CC2)ccnc1
• Canonical SMILES: n1ccc(nc1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C14H18N4O/c1-2-13(19-9-1)10-18-7-4-12(5-8-18)17-14-3-6-15-11-16-14/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,15,16,17)
• InChIKey: RLTJXPCENPZGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• Synonyms: N-[1-(2-furylmethyl)piperidin-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.654417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7096872
• LogD (pH = 7.4): 0.23976801
• Log P: 0.928497
• Molar Refractivity: 75.6842 cm^3
• Polarizability: 27.978043 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -1.05
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4