4,6-dimethyl-N-(oxan-3-ylmethyl)quinolin-2-amine

• ChemBase ID: 628316
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: n1c2c(c(cc1NCC1COCCC1)C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)NCC1CCCOC1
• InChI: InChI=1S/C17H22N2O/c1-12-5-6-16-15(8-12)13(2)9-17(19-16)18-10-14-4-3-7-20-11-14/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,18,19)
• InChIKey: NCHBUCVKACGPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-(oxan-3-ylmethyl)quinolin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-(oxan-3-ylmethyl)quinolin-2-amine
• Synonyms: 4,6-dimethyl-N-(tetrahydro-2H-pyran-3-ylmethyl)quinolin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3907008
• LogD (pH = 7.4): 3.5663333
• Log P: 3.6883225
• Molar Refractivity: 83.7637 cm^3
• Polarizability: 32.65957 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -4.37
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3