6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carboxylic acid

• ChemBase ID: 466096
• Molecular Formular: C16H18N6O4
• Molecular Mass: 358.35192
• Monoisotopic Mass: 358.13895309
• SMILES: c1(nn2c(c1)CN(c1nc(C(=O)O)cnc1)CC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1cncc(n1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C16H18N6O4/c23-15(20-3-5-26-6-4-20)12-7-11-10-21(1-2-22(11)19-12)14-9-17-8-13(18-14)16(24)25/h7-9H,1-6,10H2,(H,24,25)
• InChIKey: AGAWCMUKKUGOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carboxylic acid
• Synonyms: 6-[2-(morpholin-4-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.175945
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.7004949
• LogD (pH = 7.4): -3.405732
• Log P: -0.35001275
• Molar Refractivity: 102.3693 cm^3
• Polarizability: 33.494263 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.28
• LOG S: -3.36
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 3