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

• ChemBase ID: 395424
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-15-11-20(27)19(13-24-15)22(28)25-12-17-7-4-9-23-21(17)26-10-8-16-5-2-3-6-18(16)14-26/h2-7,9,11,13H,8,10,12,14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: WFEAHXJIHXPCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1309185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7913035
• LogD (pH = 7.4): 2.4317198
• Log P: 2.4534645
• Molar Refractivity: 111.3487 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: 0.96
• LOG S: -2.75
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4