5-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 695031
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H20ClN3O2/c1-21-10-13-6-4-3-5-12(13)7-15(21)11-22(2)18(24)14-8-16(19)17(23)20-9-14/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,20,23)
• InChIKey: CPBJNUONRFJYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.260694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7424413
• LogD (pH = 7.4): 0.99639684
• Log P: 1.3967841
• Molar Refractivity: 96.0629 cm^3
• Polarizability: 36.27203 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -2.08
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3