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

• ChemBase ID: 688185
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-15-8-9-19(22(28)25-15)21(27)24-13-17-7-4-11-23-20(17)26-12-10-16-5-2-3-6-18(16)14-26/h2-9,11H,10,12-14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: HEBSYXFNPPJRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.752303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5344117
• LogD (pH = 7.4): 2.1746666
• Log P: 2.196575
• Molar Refractivity: 111.7776 cm^3
• Polarizability: 40.81123 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -3.06
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4