methyl 5-(2-aminopyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 485677
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)N)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C14H15N5O3/c1-22-14(21)11-7-10-8-18(4-5-19(10)17-11)13(20)9-2-3-16-12(15)6-9/h2-3,6-7H,4-5,8H2,1H3,(H2,15,16)
• InChIKey: ZXRPHFPUDNCOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-aminopyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-aminopyridine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-(2-aminoisonicotinoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20888664
• LogD (pH = 7.4): -0.09248927
• Log P: -0.09076597
• Molar Refractivity: 90.8646 cm^3
• Polarizability: 29.131277 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -2.82
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 3