N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 731337
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: C1(=O)NC(C(=O)NCc2c(nccc2)N(C)C)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H20N4O2/c1-22(2)16-13(7-5-9-19-16)11-20-18(24)15-10-12-6-3-4-8-14(12)17(23)21-15/h3-9,15H,10-11H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: IOOUUWSWCPMBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65747535
• LogD (pH = 7.4): 1.3749498
• Log P: 1.4034258
• Molar Refractivity: 93.0893 cm^3
• Polarizability: 34.524128 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: 0.28
• LOG S: -3.12
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4