1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 617198
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1([nH]c(=O)ccc1=O)CCNc1nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(NCCn2[nH]c(=O)ccc2=O)cc(n1)C
• InChI: InChI=1S/C14H19N5O2/c1-3-4-11-16-10(2)9-12(17-11)15-7-8-19-14(21)6-5-13(20)18-19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20)(H,15,16,17)
• InChIKey: OUBNFXMZLOVLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38462627
• LogD (pH = 7.4): 0.89253545
• Log P: 1.0144411
• Molar Refractivity: 81.2525 cm^3
• Polarizability: 29.427467 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -3.55
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6