methyl 5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 679859
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nn2c(c1)CN(Cc1n(c3ncccn3)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C17H18N6O2/c1-25-16(24)15-10-14-12-21(8-9-23(14)20-15)11-13-4-2-7-22(13)17-18-5-3-6-19-17/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: AYEGYJNPOADULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5961931
• LogD (pH = 7.4): 1.589431
• Log P: 1.6415746
• Molar Refractivity: 113.9187 cm^3
• Polarizability: 34.797462 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.17
• LOG S: -1.66
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5