[(8-methoxyquinolin-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 498780
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c2c(OC)cccc2ccc1CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20N4O/c1-13(16-9-10-19-12-20-16)22(2)11-15-8-7-14-5-4-6-17(23-3)18(14)21-15/h4-10,12-13H,11H2,1-3H3
• InChIKey: HZDBWESETBDHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-methoxyquinolin-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: [(8-methoxyquinolin-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: N-[(8-methoxyquinolin-2-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7851231
• LogD (pH = 7.4): 2.4280581
• Log P: 2.4472969
• Molar Refractivity: 89.7116 cm^3
• Polarizability: 36.190517 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.26
• LOG S: -1.52
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5