3-[(ethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase ID: 775743
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(c(CNCC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CCNCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C16H22N4/c1-3-17-13-14-7-6-11-19-16(14)20(2)12-9-15-8-4-5-10-18-15/h4-8,10-11,17H,3,9,12-13H2,1-2H3
• InChIKey: YTEYJJBIJYJNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 3-[(ethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• Synonyms: 3-[(ethylamino)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1542805
• LogD (pH = 7.4): 0.5576831
• Log P: 2.1985168
• Molar Refractivity: 83.2727 cm^3
• Polarizability: 31.779037 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -2.86
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5