5-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 447129
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-20-16-7-8-21-19(22-16)26-11-9-25(10-12-26)15-13-17(27)23-24-18(15)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,27)(H,20,21,22)
• InChIKey: PYECNVNEZQPIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-6-phenyl-2H-pyridazin-3-one
• Synonyms: 5-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-6-phenylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.242935
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0766594
• LogD (pH = 7.4): 1.8201524
• Log P: 1.8522568
• Molar Refractivity: 108.0638 cm^3
• Polarizability: 38.351288 Å^3
• Polar Surface Area: 85.75 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: 2.33
• LOG S: -3.84
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4