N,N-diethyl-3-{[(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase ID: 558085
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(c(CNCc2ncccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1ccccn1)CC
• InChI: InChI=1S/C16H22N4/c1-3-20(4-2)16-14(8-7-11-19-16)12-17-13-15-9-5-6-10-18-15/h5-11,17H,3-4,12-13H2,1-2H3
• InChIKey: OSVSRVNXNLIANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-{[(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC Traditional name: N,N-diethyl-3-{[(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• Synonyms: N,N-diethyl-3-{[(2-pyridinylmethyl)amino]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5209557
• LogD (pH = 7.4): 2.080333
• Log P: 2.3183122
• Molar Refractivity: 83.3219 cm^3
• Polarizability: 31.855219 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: 1.45
• LOG S: -2.66
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4