5-(dimethylamino)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 571082
• Molecular Formular: C12H13N7O
• Molecular Mass: 271.27792
• Monoisotopic Mass: 271.11815807
• SMILES: n1c2n(nc1Cn1c(=O)cc(cn1)N(C)C)cccn2
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C12H13N7O/c1-17(2)9-6-11(20)19(14-7-9)8-10-15-12-13-4-3-5-18(12)16-10/h3-7H,8H2,1-2H3
• InChIKey: XBNCWNRJRLPLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3978974
• LogD (pH = 7.4): 0.3978996
• Log P: 0.39789963
• Molar Refractivity: 86.222 cm^3
• Polarizability: 26.574331 Å^3
• Polar Surface Area: 78.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.91
• LOG S: -1.71
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3