1-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 527434
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1nc2n(n1)cccn2
• InChI: InChI=1S/C14H14N6O/c1-10-11-4-2-6-18(11)8-9-19(10)13(21)12-16-14-15-5-3-7-20(14)17-12/h2-7,10H,8-9H2,1H3
• InChIKey: BBIWGYQUILSINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 2-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4351909
• LogD (pH = 7.4): 1.435191
• Log P: 1.435191
• Molar Refractivity: 88.733 cm^3
• Polarizability: 28.339941 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.55
• LOG S: -2.64
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 1