N2-[2-(dimethylamino)ethyl]-N5-[(2R)-3-methylbutan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide

• ChemBase ID: 763437
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: c1(nn2c(c1)CN(C(=O)N[C@@H](C(C)C)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)N[C@@H](C(C)C)C)C
• InChI: InChI=1S/C17H30N6O2/c1-12(2)13(3)19-17(25)22-8-9-23-14(11-22)10-15(20-23)16(24)18-6-7-21(4)5/h10,12-13H,6-9,11H2,1-5H3,(H,18,24)(H,19,25)/t13-/m1/s1
• InChIKey: DEBWVNLMUOYHEZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(dimethylamino)ethyl]-N5-[(2R)-3-methylbutan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• IUPAC Traditional name: N2-[2-(dimethylamino)ethyl]-N5-[(2R)-3-methylbutan-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• Synonyms: N~2~-[2-(dimethylamino)ethyl]-N~5~-[(1R)-1,2-dimethylpropyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2,5(4H)-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.976873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.540058
• LogD (pH = 7.4): -0.79147404
• Log P: 0.3476931
• Molar Refractivity: 109.0424 cm^3
• Polarizability: 37.087498 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.52
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 6