3-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propanamide

• ChemBase ID: 772021
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: n12c(cc(n1)CN(CC)C)CN(CCC(=O)N)CC2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)CCC(=O)N)C
• InChI: InChI=1S/C13H23N5O/c1-3-16(2)9-11-8-12-10-17(5-4-13(14)19)6-7-18(12)15-11/h8H,3-7,9-10H2,1-2H3,(H2,14,19)
• InChIKey: GTMGTNQPNWPUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propanamide
• IUPAC Traditional name: 3-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propanamide
• Synonyms: 3-[2-{[ethyl(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.958387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7367916
• LogD (pH = 7.4): -1.4390703
• Log P: -0.62129116
• Molar Refractivity: 86.7879 cm^3
• Polarizability: 29.001305 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.53
• LOG S: -1.14
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6