2-methoxy-5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrimidine

• ChemBase ID: 728388
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: n12c(nnc1cccc2C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nnc2n1c(C)ccc2
• InChI: InChI=1S/C12H11N5O/c1-8-4-3-5-10-15-16-11(17(8)10)9-6-13-12(18-2)14-7-9/h3-7H,1-2H3
• InChIKey: CCERGSXASUEGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrimidine
• IUPAC Traditional name: 2-methoxy-5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrimidine
• Synonyms: 3-(2-methoxy-5-pyrimidinyl)-5-methyl[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6209206
• LogD (pH = 7.4): 0.6210323
• Log P: 0.6210337
• Molar Refractivity: 79.4774 cm^3
• Polarizability: 25.185665 Å^3
• Polar Surface Area: 65.2 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: 1.11
• LOG S: -1.91
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2