6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 375053
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCc1ncccc1)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C25H28N4O2/c1-29(16-14-19-9-4-5-15-26-19)17-20-12-13-22(24(30)27-20)25(31)28-23-11-6-8-18-7-2-3-10-21(18)23/h2-5,7,9-10,12-13,15,23H,6,8,11,14,16-17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: SBUXMWIIYDWXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: 6-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.174861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03400024
• LogD (pH = 7.4): 1.7912624
• Log P: 2.423299
• Molar Refractivity: 123.3554 cm^3
• Polarizability: 46.6543 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -5.23
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7