3-{[methyl(quinolin-5-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase ID: 865005
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: c1(c(nccc1)N)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccnc1N
• InChI: InChI=1S/C17H18N4/c1-21(12-14-6-3-10-20-17(14)18)11-13-5-2-8-16-15(13)7-4-9-19-16/h2-10H,11-12H2,1H3,(H2,18,20)
• InChIKey: DSETWXHMSFYROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(quinolin-5-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[methyl(quinolin-5-ylmethyl)amino]methyl}pyridin-2-amine
• Synonyms: 3-{[methyl(5-quinolinylmethyl)amino]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38238758
• LogD (pH = 7.4): 1.4366516
• Log P: 2.3446295
• Molar Refractivity: 85.9916 cm^3
• Polarizability: 33.904495 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -2.02
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4