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

• ChemBase ID: 522736
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(C2)C(C(=O)NCC(C)C)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(C(=O)NCC(C)C)C)Cc1cocc1
• InChI: InChI=1S/C20H31N5O2/c1-15(2)10-21-20(26)16(3)24-6-7-25-19(13-24)9-18(22-25)12-23(4)11-17-5-8-27-14-17/h5,8-9,14-16H,6-7,10-13H2,1-4H3,(H,21,26)
• InChIKey: NQKZFHAHIIQRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.570296
• LogD (pH = 7.4): 1.6421449
• Log P: 1.6863503
• Molar Refractivity: 117.6007 cm^3
• Polarizability: 40.980457 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.58
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 8