N-(2-hydroxyethyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 410973
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: c1(nn2c(c1)CN(c1nc(nc(n3nccc3)c1)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H20N8O2/c1-12-20-15(10-16(21-12)25-5-2-3-19-25)23-6-7-24-13(11-23)9-14(22-24)17(27)18-4-8-26/h2-3,5,9-10,26H,4,6-8,11H2,1H3,(H,18,27)
• InChIKey: YRDQSMSKPUPYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01868
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.63190955
• LogD (pH = 7.4): 0.4177956
• Log P: 0.4832771
• Molar Refractivity: 112.0839 cm^3
• Polarizability: 36.20375 Å^3
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.49
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 5