N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 567410
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-9-21-17(14(2)19(13)27-4)11-23(3)18(25)12-24-20(26)16-8-6-5-7-15(16)10-22-24/h5-10H,11-12H2,1-4H3
• InChIKey: VBVPEDMQOJIFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.7894019
• Molar Refractivity: 103.2535 cm^3
• Polarizability: 38.321087 Å^3
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.586964
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8386441
• LogD (pH = 7.4): 1.7324895

供应商提供(Chembridge)

• Log P: 1.36
• LOG S: -3.03
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0