3-methyl-N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridin-4-amine

• ChemBase ID: 516181
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H21N7/c1-13-11-18-3-2-15(13)20-5-7-23-8-6-21-17(23)16-10-14-12-19-4-9-24(14)22-16/h2-3,6,8,10-11,19H,4-5,7,9,12H2,1H3,(H,18,20)
• InChIKey: XYMHNMYDZAAEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridin-4-amine
• IUPAC Traditional name: 3-methyl-N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]pyridin-4-amine
• Synonyms: 3-methyl-N-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}-4-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5707996
• LogD (pH = 7.4): -0.7063075
• Log P: 0.79400545
• Molar Refractivity: 115.8661 cm^3
• Polarizability: 35.664776 Å^3
• Polar Surface Area: 72.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -1.62
• Polar Surface Area: 72.59 Å^2
• Rotatable Bonds: 5