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

• ChemBase ID: 755314
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(nn2c(c1)CN(c1nc(ccn1)NCC)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1nccc(n1)NCC
• InChI: InChI=1S/C15H21N7O2/c1-2-16-13-3-4-18-15(19-13)21-6-7-22-11(10-21)9-12(20-22)14(24)17-5-8-23/h3-4,9,23H,2,5-8,10H2,1H3,(H,17,24)(H,16,18,19)
• InChIKey: JRLCFYBZKXMTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018528
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2513463
• LogD (pH = 7.4): -0.19909336
• Log P: -0.06851702
• Molar Refractivity: 103.6727 cm^3
• Polarizability: 32.84483 Å^3
• Polar Surface Area: 108.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.58
• LOG S: -2.11
• Polar Surface Area: 108.2 Å^2
• Rotatable Bonds: 6