5-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 509385
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(CC1)c1cnn(c(=O)c1)C)N
• InChI: InChI=1S/C17H23N7O/c1-4-5-14-12(2)20-17(18)21-16(14)24-8-6-23(7-9-24)13-10-15(25)22(3)19-11-13/h4,10-11H,1,5-9H2,2-3H3,(H2,18,20,21)
• InChIKey: UVCYOCOMOIVOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-[4-(5-allyl-2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.982374
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7008637
• LogD (pH = 7.4): 0.53785205
• Log P: 1.0913143
• Molar Refractivity: 101.6034 cm^3
• Polarizability: 35.826054 Å^3
• Polar Surface Area: 90.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -1.99
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4