N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 401491
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCCNc1ncc(cc1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-8-9-17(23-12-13)21-10-5-11-22-19(26)14(2)18-15-6-3-4-7-16(15)20(27)25-24-18/h3-4,6-9,12,14H,5,10-11H2,1-2H3,(H,21,23)(H,22,26)(H,25,27)
• InChIKey: RLXFUNSDYNXITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043507
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6923728
• LogD (pH = 7.4): 1.764548
• Log P: 1.9116476
• Molar Refractivity: 105.9798 cm^3
• Polarizability: 38.852768 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.58
• LOG S: -3.21
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7