3-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 505215
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c1-12-7-8-19-15(11-12)20-9-10-21-17(24)16-13-5-3-4-6-14(13)18(25)23(2)22-16/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: ZGKJWRUUNSCLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: 3-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxophthalazine-1-carboxamide
• Synonyms: 3-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24287936
• LogD (pH = 7.4): 1.3057356
• Log P: 1.5997432
• Molar Refractivity: 96.8874 cm^3
• Polarizability: 35.171745 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.71
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5