N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 570611
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O4/c1-10-9-11(2)20-17(25)14(10)16(24)19-7-8-22-18(26)13-6-4-3-5-12(13)15(23)21-22/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: GKDSGBQRUOPSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034061
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.36621234
• LogD (pH = 7.4): -0.36630043
• Log P: -0.3662111
• Molar Refractivity: 96.4821 cm^3
• Polarizability: 34.964333 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.28
• LOG S: -2.0
• Polar Surface Area: 116.82 Å^2
• Rotatable Bonds: 4