N-(2-hydroxyethyl)-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 429417
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(c1nc(ncc1)SC)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)c1ccnc(n1)SC
• InChI: InChI=1S/C16H22N6O2S/c1-25-16-18-5-4-14(19-16)21-7-8-22-13(11-21)10-12(20-22)2-3-15(24)17-6-9-23/h4-5,10,23H,2-3,6-9,11H2,1H3,(H,17,24)
• InChIKey: GFPFXOXDCJJWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(2-hydroxyethyl)-3-{5-[2-(methylthio)-4-pyrimidinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36246386
• LogD (pH = 7.4): 0.6378231
• Log P: 0.6429137
• Molar Refractivity: 110.0898 cm^3
• Polarizability: 36.794086 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.42
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7