N-[2-(dimethylamino)ethyl]-5-(oxan-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 341678
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c1(nn2c(c1)CN(CC2)C1CCOCC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C1CCOCC1)C
• InChI: InChI=1S/C16H27N5O2/c1-19(2)6-5-17-16(22)15-11-14-12-20(7-8-21(14)18-15)13-3-9-23-10-4-13/h11,13H,3-10,12H2,1-2H3,(H,17,22)
• InChIKey: VCZSWBKQGPSMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(oxan-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(oxan-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.3001 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.045848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5295715
• LogD (pH = 7.4): -1.6784439
• Log P: -0.46902388
• Molar Refractivity: 101.5103 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -2.94