3-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)pyridin-2-amine

• ChemBase ID: 537868
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(c(nccc1)N)CN(CCC1OCCCC1)C
• Canonical SMILES: CN(Cc1cccnc1N)CCC1CCCCO1
• InChI: InChI=1S/C14H23N3O/c1-17(9-7-13-6-2-3-10-18-13)11-12-5-4-8-16-14(12)15/h4-5,8,13H,2-3,6-7,9-11H2,1H3,(H2,15,16)
• InChIKey: HLEQXWFEXSZLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)pyridin-2-amine
• Synonyms: 3-({methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}methyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4574876
• LogD (pH = 7.4): 0.3546531
• Log P: 1.3856192
• Molar Refractivity: 75.1788 cm^3
• Polarizability: 28.630972 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -1.12
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 5