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

• ChemBase ID: 365605
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n1([nH]c(=O)ccc1=O)CCNc1nc(nc(c1)C)c1ccccc1
• Canonical SMILES: Cc1cc(NCCn2[nH]c(=O)ccc2=O)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-12-11-14(20-17(19-12)13-5-3-2-4-6-13)18-9-10-22-16(24)8-7-15(23)21-22/h2-8,11H,9-10H2,1H3,(H,21,23)(H,18,19,20)
• InChIKey: ZLHLOAHLZBOEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.486805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9378055
• LogD (pH = 7.4): 1.7556852
• Log P: 1.7885716
• Molar Refractivity: 102.8113 cm^3
• Polarizability: 34.21271 Å^3
• Polar Surface Area: 87.22 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: 3.16
• LOG S: -4.26
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5