methyl 6-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate

• ChemBase ID: 622587
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c(CNc2ncc(C(=O)OC)cc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNc1ccc(cn1)C(=O)OC)CC
• InChI: InChI=1S/C17H22N4O2/c1-4-21(5-2)16-13(7-6-10-18-16)11-19-15-9-8-14(12-20-15)17(22)23-3/h6-10,12H,4-5,11H2,1-3H3,(H,19,20)
• InChIKey: COSIQQIYTNKQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• Synonyms: methyl 6-({[2-(diethylamino)-3-pyridinyl]methyl}amino)nicotinate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.47
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.05

JChem

• Molar Refractivity: 93.1287 cm^3
• Polarizability: 34.031624 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 18.270105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9898709
• LogD (pH = 7.4): 2.7236946
• Log P: 2.749204