5-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase ID: 863338
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1c(nc(cc1N1Cc2n(nc(c2)C#N)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C17H21N7O/c1-2-13-10-16(20-17(19-13)22-5-7-25-8-6-22)23-3-4-24-15(12-23)9-14(11-18)21-24/h9-10H,2-8,12H2,1H3
• InChIKey: QODFUXPLIWIALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC Traditional name: 5-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• Synonyms: 5-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.68866754
• LogD (pH = 7.4): 2.0145898
• Log P: 2.2952282
• Molar Refractivity: 106.906 cm^3
• Polarizability: 34.742405 Å^3
• Polar Surface Area: 83.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -3.68
• Polar Surface Area: 83.1 Å^2
• Rotatable Bonds: 3