5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 718789
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-21-8-9-22-14(12-21)10-15(20-22)16(23)19-7-3-6-18-13-4-2-5-17-11-13/h2,4-5,10-11,18H,3,6-9,12H2,1H3,(H,19,23)
• InChIKey: HIHBWKARWDUJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[3-(pyridin-3-ylamino)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-methyl-N-[3-(pyridin-3-ylamino)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1296444
• LogD (pH = 7.4): -0.34968373
• Log P: -0.33206818
• Molar Refractivity: 102.007 cm^3
• Polarizability: 33.431133 Å^3
• Polar Surface Area: 75.08 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: -2.26
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6