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

• ChemBase ID: 677637
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-8-9-18(23-12-14)21-10-5-11-22-19(26)13-25-20(27)17-7-4-3-6-16(17)15(2)24-25/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: CVGOVCVNADNDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• Synonyms: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.999124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.041181453
• LogD (pH = 7.4): 1.03108
• Log P: 1.1780921
• Molar Refractivity: 106.0425 cm^3
• Polarizability: 38.853184 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.71
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7