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

• ChemBase ID: 353166
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: N(Cc1c(c2occc2)cccc1)(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(Cc1ccccc1c1ccco1)C)c1ccncn1
• InChI: InChI=1S/C18H19N3O/c1-14(17-9-10-19-13-20-17)21(2)12-15-6-3-4-7-16(15)18-8-5-11-22-18/h3-11,13-14H,12H2,1-2H3
• InChIKey: BISAAZJJEASEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.107449
• LogD (pH = 7.4): 2.7338808
• Log P: 3.0733135
• Molar Refractivity: 87.3764 cm^3
• Polarizability: 34.884163 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -2.65
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5