4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 746126
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c(nc(c(c1NCc1n[nH]c(=O)c2c1cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1n[nH]c(=O)c2c1cccc2)N(C)C
• InChI: InChI=1S/C17H20N6O/c1-10-11(2)19-17(23(3)4)20-15(10)18-9-14-12-7-5-6-8-13(12)16(24)22-21-14/h5-8H,9H2,1-4H3,(H,22,24)(H,18,19,20)
• InChIKey: ZVXUCYNMGOSNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-2H-phthalazin-1-one
• Synonyms: 4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.035117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39652285
• LogD (pH = 7.4): 1.7160757
• Log P: 2.0849557
• Molar Refractivity: 96.6741 cm^3
• Polarizability: 34.130985 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.62
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4