5-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 620203
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N8O2/c1-11-8-12(2)25-15(20-21-17(25)19-11)16(27)24-6-4-23(5-7-24)13-9-14(26)22(3)18-10-13/h8-10H,4-7H2,1-3H3
• InChIKey: SJKVLAXMGDDQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)-2-methylpyridazin-3-one
• Synonyms: 5-{4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.8874125
• LogD (pH = 7.4): -1.8874115
• Log P: -1.8874115
• Molar Refractivity: 103.7098 cm^3
• Polarizability: 35.962128 Å^3
• Polar Surface Area: 99.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -2.06
• LOG S: -1.44
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 2