7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 727661
• Molecular Formular: C14H13N7O3
• Molecular Mass: 327.29812
• Monoisotopic Mass: 327.10798731
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C14H13N7O3/c22-13(6-24-12-2-1-11-18-17-8-21(11)19-12)20-4-3-9-10(5-20)15-7-16-14(9)23/h1-2,7-8H,3-6H2,(H,15,16,23)
• InChIKey: LECYBTCCEKGLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365081
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7144296
• LogD (pH = 7.4): -1.7184707
• Log P: -1.7143252
• Molar Refractivity: 95.0529 cm^3
• Polarizability: 30.384544 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.83
• LOG S: -1.33
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 3