4-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 651425
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c(nccc1C1CCN(Cc2ccc(c3occc3)cc2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H22N4O/c21-20-22-10-7-18(23-20)16-8-11-24(12-9-16)14-15-3-5-17(6-4-15)19-2-1-13-25-19/h1-7,10,13,16H,8-9,11-12,14H2,(H2,21,22,23)
• InChIKey: UWYDBJMZMIGJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-{1-[4-(2-furyl)benzyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18059748
• LogD (pH = 7.4): 1.4799554
• Log P: 2.9495366
• Molar Refractivity: 99.8262 cm^3
• Polarizability: 38.879223 Å^3
• Polar Surface Area: 68.18 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: 2.47
• LOG S: -2.74
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4