2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 589903
• Molecular Formular: C12H9N7O
• Molecular Mass: 267.24616
• Monoisotopic Mass: 267.08685794
• SMILES: n1c2n(nc1Cn1c(=O)c3n(cn1)ccc3)cccn2
• Canonical SMILES: O=c1n(ncn2c1ccc2)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C12H9N7O/c20-11-9-3-1-5-17(9)8-14-19(11)7-10-15-12-13-4-2-6-18(12)16-10/h1-6,8H,7H2
• InChIKey: UAPUXRPDQLGJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.93417704
• LogD (pH = 7.4): 0.9343244
• Log P: 0.9343263
• Molar Refractivity: 81.8721 cm^3
• Polarizability: 25.41642 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.88
• LOG S: -1.71
• Polar Surface Area: 82.38 Å^2
• Rotatable Bonds: 2