2-[methyl(pyridin-3-ylmethyl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 466863
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n12nc(cc1CNCC2)CNC(=O)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6O/c1-21(11-13-3-2-4-17-8-13)12-16(23)19-9-14-7-15-10-18-5-6-22(15)20-14/h2-4,7-8,18H,5-6,9-12H2,1H3,(H,19,23)
• InChIKey: UELIFOSWUZQJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• Synonyms: N~2~-methyl-N~2~-(pyridin-3-ylmethyl)-N~1~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.169887
• LogD (pH = 7.4): -1.3702455
• Log P: -0.867683
• Molar Refractivity: 99.3976 cm^3
• Polarizability: 34.009846 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: 5
• H Donor: 2
• Log P: -1.26
• LOG S: -0.43
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6