1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 775706
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1c(nc(c(c1NCCn1[nH]c(=O)ccc1=O)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCn1[nH]c(=O)ccc1=O)N(C)C
• InChI: InChI=1S/C14H20N6O2/c1-9-10(2)16-14(19(3)4)17-13(9)15-7-8-20-12(22)6-5-11(21)18-20/h5-6H,7-8H2,1-4H3,(H,18,21)(H,15,16,17)
• InChIKey: DKKFXDKDMDLSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.515498
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3191417
• LogD (pH = 7.4): -0.00627851
• Log P: 0.38678306
• Molar Refractivity: 86.816 cm^3
• Polarizability: 30.585201 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.48
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5