2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 628416
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-13-16-8-5-6-10-18(16)24-19(23-13)11-22-20(27)12-26-21(28)17-9-4-3-7-15(17)14(2)25-26/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,22,27)
• InChIKey: SYDMUYWGMZPBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• Synonyms: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.544879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8447093
• LogD (pH = 7.4): 1.8448416
• Log P: 1.8448461
• Molar Refractivity: 106.134 cm^3
• Polarizability: 39.62651 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4